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Modulated and composite structures dictionary (msCIF) version 1.0.1

Revision history

  1994-09-12  Initial definitions                             G. Madariaga
  1994-09-19  Several corrections                             I.D. Brown
  1994-09-19  Loops with mixed categories removed             G. Madariaga
  1994-09-20  Addition of W for composites                    S. van Smaalen
  1995-03-21  A new way of labelling parameters               G. Madariaga
  1995-03-21  Extensive use of _type_construct                G. Madariaga
  1995-04-05  Does _type_construct allow structured items?    G. Madariaga
  1995-04-06  New entries                                     G. Madariaga
  1995-04-10  Block identifiers added                         G. Madariaga
  1997-05-26  _units_extension, _units_description and
              _units_conversion substituted by _units and
              _units_detail                                   G. Madariaga
  1997-05-26  Units included in the definitions               G. Madariaga
  1997-05-26  _symm_ substituted by _symmetry_                G. Madariaga
  1997-05-26  category SYMMETRY_EQUIV added                   G. Madariaga
  1997-05-27  explicit definition of _cell_matrix_W_          G. Madariaga
  1997-05-27  _cell_matrix_W_organization removed             G. Madariaga
  1997-05-27  _enumeration_range 1:8 added to
              _cell_modulation_dimension                      G. Madariaga
  1997-05-27  _enumeration_range 4:11 modified in
              _cell_reciprocal_basis_vect_numb                G. Madariaga
  1997-05-27  _diffrn_refln_indices
              _diffrn_reflns_limit_indices
              _diffrn_standard_refln_indices
              _exptl_crystal_face_indices
              _refln_indices and _reflns_limit_indices_
              replaced by _diffrn_refln_extra_index_
              _diffrn_reflns_limit_extra_index_
              _diffrn_standard_refln_extra_index_
              _exptl_crystal_face_extra_index_
              _refln_extra_index_ and
              _diffrn_reflns_limit_extra_index_               G. Madariaga

  1997-05-28  _block_id substituted by _audit_block_code,
              _audit_link_block_code and
              _audit_link_block_description                   G. Madariaga
  1997-05-28  added _refine_ls_by_class_R_Fsqd_factor and
              _refine_ls_by_class_R_I_factor                  G. Madariaga
  1997-05-28  added _refine_ls_by_class_d_res_                G. Madariaga
  1997-05-29  deleted _refine_ls_Fourier_term and
              _refine_ls_Fourier_term_code                    G. Madariaga
  1997-06-03  deleted _atom_site_coeff_,
              _atom_site_Fourier_label_,
              _atom_site_Fourier_phase_                       G. Madariaga
  1997-06-03  added the new datanames _atom_site_Fourier_
              according to David's suggestions                G. Madariaga
  1997-07-14  complete revision of _atom_site_Fourier_ items  G. Madariaga
  1997-07-18  added the new datanames
              _atom_site_spec_func_disp_label,
              _atom_site_spec_func_occ_label,
              _atom_site_spec_func_temp_label                 G. Madariaga
  1997-07-18  *_special_func_ -> *_spec_func_
              *_special_par_ -> *_spec_param_
              *_special_param_ -> *_spec_param_               G. Madariaga
  1997-07-18  deleted *_special_npar_                         G. Madariaga
  1997-07-18  _atom_site_spec_label_ substituted by
              _atom_site_spec_param_
              added the following parent/child relationships
              _refine_ls_spec_param_disp_code and
              _atom_site_spec_param_disp_code,
              _refine_ls_spec_param_occ_code and
              _atom_site_spec_param_occ_code,
              _refine_ls_spec_param_temp_code and
              _atom_site_spec_param_temp_code                 G. Madariaga
  1997-07-18  redefined _atom_site_phason_label,
              added _atom_site_phason_formula                 G. Madariaga
  1997-07-21  added _refine_ls_spec_param_rot_ and
              _atom_site_spec_param_rot_, together with the
              corresponding parent/child links.               G. Madariaga
  1997-07-21  added _audit_link_external_block_ items         G. Madariaga
  1997-07-21  added _reflns_shell_by_class_ items             G. Madariaga
  1997-07-22  added _atom_site_spec_func_disp_axis and
              _atom_site_spec_func_rot_axis                   G. Madariaga
  1997-07-22  added new *_wave_vector *_wave_vector_seq_id
              and *_wave_vector_ items                        G. Madariaga
  1997-07-22  added *_temp_element_ items                     G. Madariaga
  1997-07-23  *_sup_spac_sy_ items reworded as
              *_superspace_symm_.
              _refine_ls_mod_funct_description reworded as
              _refine_ls_modulation_function.                 G. Madariaga
  1997-07-23  *_wave_vector_ items changed:
              defined generic _atom_site_Fourier_wave_vector_
              and new link/parent relationships with
              *_disp_wave_vector_seq_id,
              *_occ_wave_vector_seq_id,
              *_rot_wave_vector_seq_id,
              *_temp_wave_vector_seq_id.                      G. Madariaga
  1997-07-24  added _atom_site_spec_param_temp_B and
              _atom_site_spec_param_temp_U                    G. Madariaga
  1997-07-24  ********Cyclops test passed***********          G. Madariaga
  1997-07-28  _refine_ls_subsystem_ items renamed to
              _cell_subsystem_. _cell_numb_of_subsystems
              renamed to _cell_subsystem_number               G. Madariaga
  1997-07-29  _cell_reciprocal_basis_vect_numb renamed to
              _cell_reciprocal_basis_vect_number.
              _diffrn_reflns_number_of_classes renamed to
              _diffrn_reflns_class_number                     G. Madariaga
  1997-11-12  References to the B form of temperature
              factors removed                                 I.D. Brown
  1997-11-12  Some spelling mistakes corrected.               I.D. Brown
  1997-12-12  _atom_site_Fourier_disp_sin removed from
              _list_reference of _atom_site_Fourier_disp_cos.
              _atom_site_Fourier_disp_phase removed from
              _list_reference of _atom_site_Fourier_disp_modulus.
              _atom_site_Fourier_disp_modulus removed from
              _list_reference of _atom_site_Fourier_disp_phase.
              _atom_site_Fourier_disp_cos removed from
              _list_reference of _atom_site_Fourier_disp_sin.
              _atom_site_Fourier_occ_sin removed from
              _list_reference of _atom_site_Fourier_occ_cos.
              _atom_site_Fourier_occ_phase removed from
              _list_reference of _atom_site_Fourier_occ_modulus.
              _atom_site_Fourier_occ_modulus removed from
              _list_reference of _atom_site_Fourier_occ_phase.
              _atom_site_Fourier_occ_cos removed from
              _list_reference of _atom_site_Fourier_occ_sin.
              _atom_site_Fourier_rot_sin removed from
              _list_reference of _atom_site_Fourier_rot_cos.
              _atom_site_Fourier_rot_phase removed from
              _list_reference of _atom_site_Fourier_rot_modulus.
              _atom_site_Fourier_rot_modulus removed from
              _list_reference of _atom_site_Fourier_rot_phase.
              _atom_site_Fourier_rot_cos removed from
              _list_reference of _atom_site_Fourier_rot_sin.
              _atom_site_Fourier_temp_sin_U_ removed from
              _list_reference of _atom_site_Fourier_cos_U_.
              _atom_site_Fourier_temp_phase_U_ removed from
              _list_reference of _atom_site_Fourier_modulus_U_.
              _atom_site_Fourier_temp_modulus_U_ removed from
              _list_reference of _atom_site_Fourier_phase_U_.
              _atom_site_Fourier_temp_cos_U_ removed from
              _list_reference of _atom_site_Fourier_sin_U_.   B. McMahon
                                                              P. Edgington
  1997-12-12  Several typos corrected                         P. Edgington
  1997-12-12  Tabs removed                                    P. Edgington
  1997-12-15  _enumeration_range    0.0: added to the
              following items:
              _atom_site_Fourier_disp_modulus
              _atom_site_Fourier_occ_modulus
              _atom_site_Fourier_rot_modulus
              _atom_site_Fourier_temp_modulus_U_
              _atom_site_phason_coeff
              _cell_wave_vector_pressure_
              _cell_wave_vector_temp_
              _refine_ls_overall_phason_coeff.
              _enumeration_range    0: added to the following
              items:
              _diffrn_reflns_by_class_number
              _reflns_shell_by_class_number_measured_all
              _reflns_shell_by_class_number_measured_obs
              _enumeration_range   1:192 added to
              _symmetry_equiv_position_number
              _enumeration_range  1.1: added to
              _symmetry_superspace_group_numb_IT              P. Edgington
  1997-12-15  'obs' and 'observed' changed to 'gt'. References
              to '_reflns_observed_criterion' changed to
              '_reflns_threshold_expression'                  B. McMahon
  1997-12-15  Items including *_superspace_symm_, _superspace_
              and _symmetry_, renamed to _ssg_symmetry_ or
              _symmetry_ssg_ (where appropriate). 'ssg' holds
              for 'superspace group'                          I.D. Brown
                                                              G. Madariaga
                                                              B. McMahon
  1997-12-15  _symmetry_ssg_numb_WJJ renamed to
              _symmetry_ssg_code_WJJ                          G. Madariaga
  1997-12-16  _atom_site_mod_refinement_flags split into
              _atom_site_disp_refinement_flag,
              _atom_site_occ_refinement_flag,
              _atom_site_temp_refinement_flag                 I.D. Brown
                                                              P. Edgington
  1997-12-17  The following items:
              _atom_site_spec_param_disp_code,
              _atom_site_spec_param_occ_code,
              _atom_site_spec_param_rot_code,
              _atom_site_spec_param_temp_code,
              _atom_site_spec_param_disp,
              _atom_site_spec_param_occ,
              _atom_site_spec_param_rot,
              _atom_site_spec_param_temp_U,
              _cell_matrix_W_
              renamed as:
              _atom_site_spec_func_disp_param_code,
              _atom_site_spec_func_occ_param_code,
              _atom_site_spec_func_rot_param_code,
              _atom_site_spec_func_temp_param_code,
              _atom_site_spec_func_disp_param,
              _atom_site_spec_func_occ_param,
              _atom_site_spec_func_rot_param,
              _atom_site_spec_func_temp_param_U,
              _cell_subsystem_matrix_W_
              for a better introduction of new categories     G. Madariaga
  1997-12-18  new categories defined:
              ATOM_SITE_FOURIER_DISP, ATOM_SITE_FOURIER_OCC,
              ATOM_SITE_FOURIER_ROT, ATOM_SITE_FOURIER_TEMP,
              ATOM_SITE_FOURIER-WAVE_VECTOR,
              ATOM_SITE_SPEC_FUNC_DISP,
              ATOM_SITE_SPEC_FUNC_OCC, ATOM_SITE_SPEC_FUNC_ROT,
              ATOM_SITE_SPEC_FUNC_TEMP, CELL_SUBSYSTEM,
              CELL_WAVE_VECTOR, DIFFRN_REFLNS_CLASS,
              REFINE_LS_CLASS, REFINE_LS_SPEC_FUNC_DISP,
              REFINE_LS_SPEC_FUNC_OCC, REFINE_LS_SPEC_FUNC_ROT,
              REFINE_LS_SPEC_FUNC_TEMP, REFINE_LS_SPEC_PARAM_DISP,
              REFINE_LS_SPEC_PARAM_OCC, REFINE_LS_SPEC_PARAM_ROT,
              REFINE_LS_SPEC_PARAM_TEMP, REFLNS_CLASS,
              REFINE_SHELL_CLASS, SYMMETRY_SSG_EQUIV          B. McMahon
  1997-12-18  added the appropriate items belonging to
              CATEGORY_OVERVIEW and some examples. Dictionary
              arranged a la Core.                             G. Madariaga
  1997-12-18  ********vcif test passed***********             G. Madariaga
  1998-01-08  *_U_ items converted to *_U (redundancy)        G. Madariaga
  1998-05-20  Major changes:
              The abbreviation 'temp' for 'temperature factor'
              has been substituted by 'U'. It affects the
              following categories and datanames:
              ATOM_SITE_FOURIER_TEMP
              _atom_site_Fourier_temp_label
              _atom_site_Fourier_temp_element_U
              _atom_site_Fourier_temp_cos_U
              _atom_site_Fourier_temp_modulus_U
              _atom_site_Fourier_temp_phase_U
              _atom_site_Fourier_temp_sin_U
              _atom_site_Fourier_temp_wave_vector_seq_id
              ATOM_SITE_SPEC_FUNC_TEMP
              _atom_site_spec_func_temp_element_U
              _atom_site_spec_func_temp_label
              _atom_site_spec_func_temp_param_code
              _atom_site_spec_func_temp_param_U
              REFINE_LS_SPEC_FUNC_TEMP
              _refine_ls_spec_func_temp
              _refine_ls_spec_func_temp_code
              REFINE_LS_SPEC_PARAM_TEMP
              _refine_ls_spec_param_temp
              _refine_ls_spec_param_temp_code

              _diffrn_reflns_by_class_number renamed to
              _diffrn_reflns_class_number_of_reflns

              _reflns_by_class_number_ renamed to
              _reflns_class_number_of_reflns_

              The part '_by_class' has been substituted by
              'class' for a better link to the category
              name. Affected datanames are:
              _diffrn_reflns_by_class_av_R_eq
              _diffrn_reflns_by_class_av_sgI/I
              _diffrn_reflns_by_class_number
              _diffrn_reflns_by_class_th_
              _refine_ls_by_class_res_
              _refine_ls_by_class_R_factor_
              _refine_ls_by_class_R_Fsqd_factor
              _refine_ls_by_class_R_I_factor
              _refine_ls_by_class_wR_factor_
              _reflns_by_class_number_
              _reflns_shell_by_class_d_res_
              _reflns_shell_by_class_meanI_over_sigI_
              _reflns_shell_by_class_number_measured_
              _reflns_shell_by_class_number_possible
              _reflns_shell_by_class_number_unique_
              _reflns_shell_by_class_percent_possible_
              _reflns_shell_by_class_Rmerge_

              *_extra_index_ renamed to *_index_m_.
              list of affected datanames:
              _diffrn_refln_extra_index_
              _diffrn_reflns_limit_extra_index_
              _diffrn_standard_refln_extra_index_
              _exptl_crystal_face_extra_index_
              _refln_extra_index_
              _reflns_limit_extra_index_

              _diffrn_reflns_class renamed to
              _diffrn_reflns_class_description.

              _diffrn_reflns_class_number renamed to
              _diffrn_reflns_number_of_classes.

              _diffrn_reflns_sat_maximum_order renamed to
              _diffrn_reflns_satellite_order_max.

              _diffrn_symmetry renamed to
              _diffrn_symmetry_description

              _refine_ls_class_wR_factor_gt removed.

              _symmetry_ssg_equiv_position_number renamed to
              _symmetry_ssg_equiv_positions_number.           I.D. Brown
  1998-05-20  Less major and minor changes:
              Several examples looped correctly. Some typos
              corrected.                                      I.D. Brown
  1998-05-21  _enumeration_range of _atom_site_rot_modulus
              changed from 0.0:360.0 to 0.0:
              Added _enumeration_default 0 to
              _cell_subsystem_matrix_W_                       I.D. Brown
  1998-05-21  More major changes:
              _disp substituted by _displace since the latter
              abbreviation already exists in coreCIF. However
              some datanames (like
              _atom_site_Fourier_displace_wave_vector_seq_id)
              are probably too long. Let's try anyway.

              _atom_site_Fourier_displace_,
              _atom_site_Fourier_occ_,
              _atom_site_Fourier_rot_ and
              _atom_site_Fourier_U_ items renamed to:
              _atom_site_displace_Fourier_,
              _atom_site_occ_Fourier_,
              _atom_site_rot_Fourier_ and
              _atom_site_U_Fourier_. The corresponding
              categories have been similarly changed          I.D. Brown
  1998-05-21  _atom_site_Fourier_wave_vector_seq_id
              included as _list_reference of
              _atom_site_Fourier_wave_vector_                 G. Madariaga
  1998-05-21  *_spec_func_ -> *_special_func_                 I.D. Brown
  1998-05-22  *_spec_param_ -> *_special_param_               I.D. Brown
  1998-05-22  _atom_site_special_func_displace_,
              _atom_site_special_func_occ_,
              _atom_site_special_func_rot_ and
              _atom_site_special_func_U_ items renamed to:
              _atom_site_displace_special_func_,
              _atom_site_occ_special_func_,
              _atom_site_rot_special_func_ and
              _atom_site_U_special_func_.
              _refine_ls_special_func_displace_,
              _refine_ls_special_func_occ_,
              _refine_ls_special_func_rot_ and
              _refine_ls_special_func_U_ items renamed to:
              _refine_ls_displace_special_func_,
              _refine_ls_occ_special_func_,
              _refine_ls_rot_special_func_ and
              _refine_ls_U_special_func_.
              _refine_ls_special_param_displace_,
              _refine_ls_special_param_occ_,
              _refine_ls_special_param_rot_ and
              _refine_ls_special_param_U_ items renamed to:
              _refine_ls_displace_special_param_,
              _refine_ls_occ_special_param_,
              _refine_ls_rot_special_param_ and
              _refine_ls_U_special_param_. The corresponding
              categories have been similarly changed          G. Madariaga
  1998-05-22  *_Fourier_label -> *_Fourier_atom_site_label
              *_special_func_label ->
              *_special_func_atom_site_label
              'element' referred to the temperature factor U
              changed to 'tens_elem'                          I.D. Brown
  1998-05-25  *_refinement_flag -> *_modulation_flag          I.D. Brown
  1998-05-25  _refine_ls_*_special_param_ items renamed to
              _refine_ls_*_special_func_param_                G. Madariaga
  1998-05-26  _refine_ls_restrained_wR_gt deleted             G. Madariaga
  1998-05-27  _diffrn_reflns_th_ renamed to
              _diffrn_reflns_class_d_res_                     I.D. Brown
  1998-05-27  _symmetry_ssg_equiv_pos_as_fract_coord renamed
              to _symmetry_ssg_equiv_pos_as_xyz               I.D. Brown
  1998-08-03  Fixed some typos; removed global_ block         B. McMahon
  1998-08-04  Moved _diffrn_pressure_history and _diffrn_thermal_history
              to core as _exptl_crystal_pressure_history and
              _exptl_crystal_thermal_history; moved
              _diffrn_symmetry_description and REFINE_LS_CLASS to core
                                                              B. McMahon
  1998-12-08  Version spellchecked and checked with vcif and cyclops, then
              returned to Gotzon                              B. McMahon
  1998-12-23  Categories involving special functions cross-
              referenced. Some examples enlarged.             I.D. Brown
  1998-12-23  Some items and categories alphabetically
              reordered.                                      G. Madariaga
  1998-12-23  _atom_site_phason_label renamed to
              _atom_site_phason_atom_site_label               G. Madariaga
  1998-12-23  _diffrn_reflns_number_of_classes removed.       G. Madariaga
  1998-12-23  Merging of the following pairs of definitions:
              _reflns_shell_class_d_res_high and
              _reflns_shell_class_d_res_low

              _reflns_shell_class_meanI_over_sigI_all and
              _reflns_shell_class_meanI-over_sigI_gt

              _reflns_shell_class_number_measured_all and
              _reflns_shell_class_number_measured_gt

              _reflns_shell_class_number_unique_all and
              _reflns_shell_class_number_unique_gt

              _reflns_shell_class_percent_possible_all and
              _reflns_shell_class_percent_possible_gt

              _reflns_shell_class_Rmerge_F_all and
              _reflns_shell_class_Rmerge_F_gt

              _reflns_shell_class_Rmerge_I_all and
              _reflns_shell_class_Rmerge_I_gt.                H. Flack
  1998-12-27  Modified the definitions of:
              _atom_site_Fourier_wave_vector_,
              _cell_wave_vector_,
              _cell_subsystem_matrix_W_,
              _symmetry_ssg_name,
              _symmetry_ssg_name_IT and
              _symmetry_ssg_name_WJJ                          G. Madariaga
  1999-01-14  Added the following datanames:
              _atom_site_phason_subsystem_code
              _atom_site_aniso_subsystem_code
              _atom_site_displace_Fourier_subsystem_code
              _atom_site_occ_Fourier_subsystem_code
              _atom_site_rot_Fourier_subsystem_code
              _atom_site_U_Fourier_subsystem_code
              _atom_site_displace_special_func_subsystem_code
              _atom_site_occ_special_func_subsystem_code
              _atom_site_rot_special_func_subsystem_code
              _atom_site_U_special_func_subsystem_code
              _geom_angle_atom_site_subsystem_code_
              _geom_bond_atom_site_subsystem_code_
              _geom_contact_atom_site_subsystem_code_
              _geom_torsion_atom_site_subsystem_code_         V. Petricek
  1999-01-24  More examples added to
              ATOM_SITE_DISPLACE_FOURIER                      G. Madariaga
  1999-02-28  _enumeration list of:
              _atom_site_displace_Fourier_axis,
              _atom_site_rot_Fourier_axis,
              _atom_site_displace_special_func_axis and
              _atom_site_rot_special_func_axis
              enlarged to cover arbitrary axes different from
              the crystallographic ones.                      G. Madariaga
  1999-02-28  New datanames:
              _atom_site_displace_Fourier_axes_description,
              _atom_site_rot_Fourier_axes_description,
              _atom_site_displace_special_func_axes_description
              and _atom_site_rot_special_func_axes_description.
                                                              G. Madariaga
  1999-02-28  Modified the definitions of:
              _atom_site_displace_Fourier_cos,
              _atom_site_displace_Fourier_modulus and
              _atom_site_displace_Fourier_sin                 G. Madariaga
  1999-02-28  A new example added to ATOM_SITE_ROT_FOURIER
              and ATOM_SITE_DISPLACE_FOURIER                      G. Madariaga
  1999-04-01  Some cosmetic rearrangement of line endings to
              improve the formatted version                   B. McMahon
  1999-04-19  DIFFRN_REFLNS_CLASS and REFLNS_CLASS removed
              (already in cif_core.dic 2.1)
              _atom_site_Fourier_wave_vector renamed to
              _atom_site_Fourier_wave_vector_description
              _cell_reciprocal_basis renamed to
              _cell_reciprocal_basis_description
              _cell_subsystem renamed to
              _cell_subsystem_description
              _refine_ls_hydrogen_mod_param renamed to
              _refine_ls_hydrogen_mod_flag
              _refine_ls_*_special_func renamed to
              _refine_ls_*_special_func_description.          I.D. Brown
  1999-04-19  _symmetry_equiv_position_number:
              _enumeration_range 1:192 changed to
              _enumeration_range 1:                           I.D. Brown
  1999-04-19  _refine_ls_*_special_func_param renamed to
              _refine_ls_*_special_func_param_description.    G. Madariaga
  1999-07-26  New datanames:
              _atom_site_modulation_global_phase_t_           G. Madariaga
  1999-07-29  A caution about the names of the items belonging
              to SYMMETRY and SYMMETRY_SSG_EQUIV categories   I.D. Brown
  1999-07-29  Definition of _atom_site_Fourier_wave_vector_
              reworded                                        G. Madariaga
  1999-07-29  Definition of _cell_subsystem_matrix_W_
              completely reworded                             G. Madariaga
  1999-07-29  ********vcif test passed***********             G. Madariaga
  2000-04-20  merged Gotzon's revisions/my cosmetic changes   B. McMahon
  2000-07-06  _aver -> _av in several _geom definitions
              _type_construct entries commented out pending
                some software implementation of
                _type_construct validation
              new categories added in several cases to house
                data items that give collective descriptions of
                other items individually looped together; new
                categories are ATOM_SITES_DISPLACE_FOURIER,
                ATOM_SITES_DISPLACE_SPECIAL_FUNC,
                ATOM_SITES_ROT_FOURIER, ATOM_SITES_ROT_SPECIAL_FUNC,
                CELL_WAVE_VECTORS
              several stylistic and punctuation changes       B. McMahon
  2000-07-19  Some further changes during COMCIFS review:
              removed _audit_link_external_block_code and
                *_description pending reworking of core
                AUDIT_LINK category to include external
                blocks. Description of the recommended usage
                for block codes in modulated structures moved
                to the discussion in data_audit_link_[ms].
              [ms] added consistently to category descriptions
                specific to this dictionary
              REFLNS_SHELL_CLASS category removed because
                this functionality is met in the Core by
                REFLNS_CLASS
              moved _refine_ls_F_calc_accuracy, *_details,
                *_formula, _refine_ls_restrained_wR_all,
                *_weighting_scheme to core
              _refine_ls_hydrogen_mod_flag,
                 _refine_ls_modulation_func_description,
                 _refine_ls_overall_phason_coeff,
                 _refine_ls_overall_phason_formula renamed as
                 _refine_ls_mod_hydrogen_treatment,
                 _refine_ls_mod_func_description,
                 _refine_ls_mod_overall_phason_coeff,
                 _refine_ls_mod_overall_phason_formula,
                 respectively
              First attempt to rename symmetry data names in
                with the symcif proposals by changing
                _symmetry_ to _space_group_ throughout. The
                thinking is that the _ssg_ flag will indicate
                superspace group within the existing (draft)
                SPACE_GROUP category. I.D.Brown suggests that
                there is no need for a special category for
                equivalent positions; but I'm not sure at this
                stage, and retain Gotzon's proposal until
                further consideration is given to how to phase
                out the old core _symmetry_ names
              _symmetry_ssg_equiv_pos_as_xyz renamed
                _space_group_ssg_equiv_pos_algebraic for
                greater generality
              Added example to _space_group_ssg_code_WJJ      B. McMahon
  2000-10-16  Some additional changes:
              -symmetry items. Changes consistent with
               cif_sym.0.07:
               _space_group_ssg_numb_IT changed to
               _space_group_ssg_IT_number.
               SPACE_GROUP_SSG_EQUIV category changed to
               SPACE_GROUP_SYMOP.
               _space_group_ssg_equiv_pos_algebraic,
               _space_group_ssg_equiv_pos_seg_id changed to
               _space_group_symop_ssg_operation_algebraic,
               _space_group_symop_ssg_id.
               _space_group_equivalent_position_number changed to
               _space_group_symop_ssg_operations_number and
               therefore changed from SPACE_GROUP to
               SPACE_GROUP_SYMOP

               'equivalent position' replaced by 'symmetry
               operation' where neccessary (see _geom_*_site_symmetry_
               items).

              -New category ATOM_SITES_MODULATION. It contains
               only the _atom_sites_modulation_global_phase_t_
               items.

              -Some minors changes.
               Reference to JANA98 changed to JANA2000.
               Some references corrected.                     G. Madariaga
  2001-04-19  Treatment of special functions completely
              changed.
              The categories:
                ATOM_SITE_ROT_SPECIAL_FUNC
                ATOM_SITE_U_SPECIAL_FUNC
                ATOM_SITES_DISPLACE_SPECIAL_FUNC
                ATOM_SITES_ROT_SPECIAL_FUNC
                REFINE_LS_DISPLACE_SPECIAL_FUNC
                REFINE_LS_DISPLACE_SPECIAL_FUNC_PARAM
                REFINE_LS_OCC_SPECIAL_FUNC
                REFINE_LS_OCC_SPECIAL_FUNC_PARAM
                REFINE_LS_ROT_SPECIAL_FUNC
                REFINE_LS_ROT_SPECIAL_FUNC_PARAM
                REFINE_LS_U_SPECIAL_FUNC
                REFINE_LS_U_SPECIAL_FUNC_PARAM
              have been removed.
              The categories ATOM_SITE_DISPLACE_SPECIAL_FUNC
              and ATOM_SITE_OCC_SPECIAL_FUNC have suffered
              the following changes:
                _atom_site_displace_special_func_axis,
                _atom_site_displace_special_func_param,
                _atom_site_displace_special_func_param_code,
                _atom_site_displace_occ_func_param,
                _atom_site_displace_occ_func_param_code
              have been removed and substituted by:
                _atom_site_displace_special_func_sawtooth_,
                _atom_site_occ_special_func_crenel_.
              All the examples have been accordingly changed.
              The categories:
                ATOM_SITE_DISPLACE_FOURIER,
                ATOM_SITE_OCC_FOURIER,
                ATOM_SITE_ROT_FOURIER,
                ATOM_SITE_U_FOURIER
              have been split. There are four new categories:
                ATOM_SITE_DISPLACE_FOURIER_PARAM,
                ATOM_SITE_OCC_FOURIER_PARAM,
                ATOM_SITE_ROT_FOURIER_PARAM,
                ATOM_SITE_U_FOURIER_PARAM
              linked with the former ones through two new items:
                _atom_site_displace_Fourier_id,
                _atom_site_displace_Fourier_param_id
              which are the _list_reference for the all the items
              in each category. The examples have been changed
              and some definitions slightly reworded.

              Added the new category ATOM_SITE_PHASON.

              Some cosmetic changes.                          I.D. Brown
                                                              J.Westbrook
  2001-05-12  *_subsystem_code items deleted except for
              _atom_site_subsystem_code; corrected _list_reference
              for _atom_site_Fourier_wave_vector_description and
              _list_link_parent for _atom_site_U_Fourier_param_id;
              moved _space_group_symop_ssg_operations_number to category
              space_group as _space_group_ssg_symops_number (all
              suggestions of IDB)                             B. McMahon
 2001-05-28  _space_group_ssg_symops_number and
             _cell_reciprocal_basis_vect_number now appear as
             comments. They are only useful for some
             _type_construct regex.
             _cell_reciprocal_basis_vect_number has been
             substituted by (_cell_modulation_dimension + 3)
             in some definitions.                             G. Madariaga
 2002-02-28  Definitions of:
             _space_group_[ms], _space_group_ssg_name,
             _space_group_ssg_name_IT,
             _space_group_ssg_name_WJJ and
             _space_group_symop_[ms]
             reworded according to the rules given in the
             dictionary cif_sym 1.0.                          G. Madariaga
 2002-02-04  Release version 1.0. IUCr                        (B. McMahon)
 2002-03-04  Cosmetic edits for formatted version             B. McMahon
 2004-06-10  Further cosmetic edits for formatting in
             International Tables Volume G                    B. McMahon
 2005-01-06  Some realphabetisation                           B. McMahon
 2005-01-17  NJ Ashcroft: minor corrections to hyphenation, spelling and
                  punctuation
              _audit_link_[ms]: definition edited slightly
              _cell_wave_vectors_pressure_, _cell_wave_vectors_temp_:
              definition edited slightly
              _exptl_crystal_type_of_structure: definition edited
              _space_group_ssg_IT_number, data_space_group_ssg_name_IT:
              reference to Vol. C updated
              _geom_torsion_: reference changed from Endeavour to Experientia
2005-03-27   Addition of changes included in ITCG chapter 4.3 G. Madariaga
2005-06-16   Category overviews added for all categories    NJ Ashcroft