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Fix data names in descriptions #31

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53aacb2
Fix typos in data names appearing in descriptions
vaitkus Nov 7, 2025
a25805e
Replace aliases with canonical data names in descriptions
vaitkus Nov 7, 2025
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81 changes: 40 additions & 41 deletions cif_ms.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -222,7 +222,7 @@ save_ATOM_SITE_ANHARMONIC_ADP
environment variation induced by the modulation, the components of
the tensors describing the anharmonicity could become also modulated.
In that case, the additional modulation parameters would be
described by items belong to the _ATOM_SITE_ANHARMONIC_ADP_FOURIER
described by items belong to the ATOM_SITE_ANHARMONIC_ADP_FOURIER
category.

References: Kuznetsov, P.I., Stratonovich, R.L. & Tikhonov, V.I. (1960).
Expand Down Expand Up @@ -1126,7 +1126,7 @@ save_atom_site_anharmonic_adp_fourier_param.phase
_definition.update 2025-10-20
_description.text
;
_The phase [\q(j...)n/2\\p], in cycles, of the complex amplitude
The phase [\q(j...)n/2\\p], in cycles, of the complex amplitude
corresponding to the Fourier term defined by
_atom_site_anharmonic_ADP_Fourier.atom_site_label,
_atom_site_anharmonic_ADP_Fourier.tens_elem and
Expand Down Expand Up @@ -1179,7 +1179,7 @@ save_atom_site_anharmonic_adp_fourier_param.sin
The sine coefficient [T(j...)sn] corresponding to the Fourier term
defined by _atom_site_anharmonic_ADP_Fourier.atom_site_label,
_atom_site_anharmonic_ADP_Fourier.tens_elem and
_atom_site_anharmonic_AD_Fourier.wave_vector_seq_id.
_atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id.
;
_name.category_id atom_site_anharmonic_ADP_Fourier_param
_name.object_id sin
Expand Down Expand Up @@ -1343,7 +1343,7 @@ save_atom_site_anharmonic_adp_legendre.tens_elem
A label identifying the anharmonic ADP tensor elements of a given
atom whose modulation is being parameterized by Legendre polynomials.
This code must match one of the codes listed in
'atom_site_anharmonic_ADP.tens_elem.
_atom_site_anharmonic_ADP.tens_elem.
;
_name.category_id atom_site_anharmonic_ADP_Legendre
_name.object_id tens_elem
Expand Down Expand Up @@ -2280,7 +2280,7 @@ save_atom_site_displace_fourier_param.cos
The cosine coefficient (Acn) corresponding to the Fourier term defined
by _atom_site_displace_Fourier.atom_site_label,
_atom_site_displace_Fourier.axis and
_atom_site_displace_Fourier_wave_vector.seq_id.
_atom_site_displace_Fourier.wave_vector_seq_id.
;
_name.category_id atom_site_displace_Fourier_param
_name.object_id cos
Expand Down Expand Up @@ -3057,7 +3057,7 @@ save_atom_site_displace_ortho.func_id
;
A code identifying the orthogonalized function used in the
structural model to describe the displacive modulation of an atom
or rigid group. This code must match _atom_sites_ortho_func_id.
or rigid group. This code must match _atom_sites_ortho.func_id.
;
_name.category_id atom_site_displace_ortho
_name.object_id func_id
Expand Down Expand Up @@ -4092,7 +4092,7 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR
details about the wave vectors of the Fourier terms used in the
structural model to describe the atomic modulation functions. They
are linear combinations with integer coefficients of the independent
wave vectors given in the _cell_wave_vector. list. Therefore, wave
wave vectors given in the CELL_WAVE_VECTOR list. Therefore, wave
vectors are expressed with respect to the three-dimensional reciprocal
basis that spans the lattice of main reflections. However, in the
case of composites these wave vectors are expressed with respect to
Expand All @@ -4103,13 +4103,13 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR
components (see item _atom_site_Fourier_wave_vector.x,
_atom_site_Fourier_wave_vector.y and _atom_site_Fourier_wave_vector.z)
or expressed as k=n(1)q(1)+...+n(p)q(p), where p is given by
_cell_modulation_dimension (with a maximum value of 8).
_cell.modulation_dimension (with a maximum value of 8).

In that case, _atom_site_Fourier_wave_vector.coeff contains the
In that case, _atom_site_Fourier_wave_vector.q_coeff contains the
coefficients that express a given k as a linear combination of the
independent wave vectors given in the CELL_WAVE_VECTOR category. The
enumeration of the independent wave vectors (1,2, ...,9) is given by
the value of _atom_site_Fourier_wave_vector_.q_coeff_seq_id matching
the value of _atom_site_Fourier_wave_vector.q_coeff_seq_id matching
the corresponding value of _cell_wave_vector.seq_id.

;
Expand Down Expand Up @@ -4534,10 +4534,10 @@ save_atom_site_fourier_wave_vector.q_coeff
_description.text
;
The list of coefficients that express a given k as a linear combination
of the _cell_modulation_dimension independent wave vectors given in
of the _cell.modulation_dimension independent wave vectors given in
CELL_WAVE_VECTOR category. The enumeration of the independent wave
vectors (1,2, ...,9) is given by thes value of
_atom_site_Fourier_wave_vector_.q_coeff_seq_id matching the
_atom_site_Fourier_wave_vector.q_coeff_seq_id matching the
corresponding value of _cell_wave_vector.seq_id
;
_name.category_id atom_site_Fourier_wave_vector
Expand Down Expand Up @@ -4586,7 +4586,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id
The list of numeric codes that identifies each independent wave vector
appearing in the linear combination that expresses a generic
Fourier wave vector as k=n(1)q(1)+...+n(p)q(p), where p is given
by _cell_modulation_dimension. In the case of composites these wave
by _cell.modulation_dimension. In the case of composites these wave
vectors are expressed with respect to the three-dimensional reciprocal
basis of each subsystem (see _cell_subsystem.matrix_W_).The codes
must match those given in _cell_wave_vector.seq_id.
Expand Down Expand Up @@ -5628,7 +5628,7 @@ save_ATOM_SITE_OCC_ORTHO

Data items in the ATOM_SITE_OCC_ORTHO category record
details about the orthogonalized functions (see
ATOM_SITE_DISPLACE_ORTHO)defined to solve correlation problems
ATOM_SITE_DISPLACE_ORTHO) defined to solve correlation problems
during the refinement of the occupational modulation when the atomic
domain of a given atom is restricted by a crenel function. The
functions are constructed selecting Fourier harmonics until the
Expand Down Expand Up @@ -5715,7 +5715,7 @@ save_atom_site_occ_ortho.func_id
;
A code identifying the orthogonalized function used in the
structural model to describe the occupational modulation of an atom
or rigid group. This code must match _atom_sites_ortho_func_id.
or rigid group. This code must match _atom_sites_ortho.func_id.
;
_name.category_id atom_site_occ_ortho
_name.object_id func_id
Expand Down Expand Up @@ -7135,7 +7135,7 @@ save_atom_site_rot_ortho.func_id
structural model to describe the displacive modulation of an atom
or rigid group. In the case of a rigid group, it applies only
to the rotational part of the distortion. This code must match
_atom_sites_ortho_func_id.
_atom_sites_ortho.func_id.
;
_name.category_id atom_site_rot_ortho
_name.object_id func_id
Expand Down Expand Up @@ -7740,7 +7740,7 @@ save_atom_site_rot_zigzag.atom_site_label
a zigzag function that describes the rotational part of its displacive
modulation is being defined. This code must match the _atom_site.label
of the associated coordinate list and conform to the rules described
in_atom_site.label.
in _atom_site.label.
;
_name.category_id atom_site_rot_zigzag
_name.object_id atom_site_label
Expand Down Expand Up @@ -9769,7 +9769,7 @@ save_atom_sites_ortho.coeff_cos_list
_description.text
;
The list of cosine components of an orthogonalized function
labeled by atom_sites_ortho.func_id corresponding to the wave
labeled by _atom_sites_ortho.func_id corresponding to the wave
vector list given by _atom_sites_ortho.wave_vector_seq_id_list
;
_name.category_id atom_sites_ortho
Expand All @@ -9791,7 +9791,7 @@ save_atom_sites_ortho.coeff_sin_list
_description.text
;
The list of sine components of an orthogonalized function
labeled by atom_sites_ortho.func_id corresponding to the wave
labeled by _atom_sites_ortho.func_id corresponding to the wave
vector list given by _atom_sites_ortho.wave_vector_seq_id_list
;
_name.category_id atom_sites_ortho
Expand Down Expand Up @@ -10420,7 +10420,7 @@ save_cell_subsystem.matrix_w
defined in van Smaalen (1991); [see also van Smaalen (1995) or
van Smaalen (2012)].
Its dimension must match
(_cell_modulation_dimension+3)*(_cell_modulation_dimension+3).
(_cell.modulation_dimension+3)*(_cell.modulation_dimension+3).

Intergrowth compounds are composed of several periodic
substructures in which the reciprocal lattices of two different
Expand Down Expand Up @@ -10469,7 +10469,7 @@ save_cell_subsystem.matrix_w
*_subsystem_code pointers, the cell parameters, the superspace
group and the measured modulation wave vectors (see
CELL_WAVE_VECTOR below) correspond to the reciprocal basis
described in _cell_reciprocal_basis_description and coincide
described in _cell.reciprocal_basis_description and coincide
with the reciprocal basis of the specific subsystem (if any)
whose W matrix is the unit matrix. The cell parameters and the
symmetry of the remaining subsystems can be derived using the
Expand Down Expand Up @@ -13561,7 +13561,7 @@ save_cell_wave_vector.xyz
the case of composites, the modulation wave vectors of each
subsystem are expressed in terms of the reciprocal basis of its
corresponding reference structure. Their number must match
_cell_modulation_dimension. In the case of composites described
_cell.modulation_dimension. In the case of composites described
in a single data block, the wave
vectors are expressed in the three-dimensional basis chosen as
reference in _cell.reciprocal_basis_description, which would
Expand Down Expand Up @@ -14123,7 +14123,7 @@ save_diffrn_refln.index_m_list
;
Additional Miller indices needed to write the reciprocal vector
of a certain reflection in the basis described in
_cell_reciprocal_basis_description. Following the usual
_cell.reciprocal_basis_description. Following the usual
convention, such a vector would be expressed as

H=h*a*+k*b*+l*c*+m1*q(1)+...+m9*q(9),
Expand Down Expand Up @@ -15198,7 +15198,7 @@ save_exptl_crystal_face.index_m_list
_description.text
;
Additional Miller indices of the crystal face associated with the
value _exptl_crystal_face_perp_dist when the face is indexed
value _exptl_crystal_face.perp_dist when the face is indexed
using a multidimensional scheme. The total number of indices must
match (_cell.modulation_dimension + 3). The order of the indices
must be consistent with the codes given in
Expand Down Expand Up @@ -15981,7 +15981,7 @@ save_geom_hbond.angle_dha_av
_description.text
;
The average value of the angle subtended by the sites identified by
the _geom_hbond key names.The hydrogen at site *_H is at the apex
the GEOM_HBOND key names. The hydrogen at site *_H is at the apex
of the angle.
;
_name.category_id geom_hbond
Expand Down Expand Up @@ -16021,7 +16021,7 @@ save_geom_hbond.angle_dha_max
_description.text
;
The maximum value of the angle subtended by the sites identified by
the _geom_hbond key names.The hydrogen at site *_H is at the apex
the GEOM_HBOND key names. The hydrogen at site *_H is at the apex
of the angle.
;
_name.category_id geom_hbond
Expand Down Expand Up @@ -16061,7 +16061,7 @@ save_geom_hbond.angle_dha_min
_description.text
;
The minimum value of the angle subtended by the sites identified by
the _geom_hbond key names.The hydrogen at site *_H is at the apex
the GEOM_HBOND key names. The hydrogen at site *_H is at the apex
of the angle.
;
_name.category_id geom_hbond
Expand Down Expand Up @@ -16101,7 +16101,7 @@ save_geom_hbond.distance_da_av
_description.text
;
The average distance between the donor and acceptor sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_DA_av
Expand Down Expand Up @@ -16140,7 +16140,7 @@ save_geom_hbond.distance_da_max
_description.text
;
The maximum distance between the donor and acceptor sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_DA_max
Expand Down Expand Up @@ -16179,7 +16179,7 @@ save_geom_hbond.distance_da_min
_description.text
;
The minimum distance between the donor and acceptor sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_DA_min
Expand Down Expand Up @@ -16218,7 +16218,7 @@ save_geom_hbond.distance_dh_av
_description.text
;
The average distance between the donor and hydrogen sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_DH_av
Expand All @@ -16239,7 +16239,6 @@ save_geom_hbond.distance_dh_av_su
;
Standard uncertainty of the average angle given in
_geom_hbond.distance_DH_av.

;
_name.category_id geom_hbond
_name.object_id distance_DH_av_su
Expand All @@ -16258,7 +16257,7 @@ save_geom_hbond.distance_dh_max
_description.text
;
The maximum distance between the donor and hydrogen sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_DH_max
Expand Down Expand Up @@ -16297,7 +16296,7 @@ save_geom_hbond.distance_dh_min
_description.text
;
The minimum distance between the donor and hydrogen sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_DH_min
Expand Down Expand Up @@ -16336,7 +16335,7 @@ save_geom_hbond.distance_ha_av
_description.text
;
The average distance between the hydrogen and acceptor sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_HA_av
Expand Down Expand Up @@ -16375,7 +16374,7 @@ save_geom_hbond.distance_ha_max
_description.text
;
The maximum distance between the hydrogen and acceptor sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_HA_max
Expand Down Expand Up @@ -16414,7 +16413,7 @@ save_geom_hbond.distance_ha_min
_description.text
;
The minimum distance between the hydrogen and acceptor sites in the
hydrogen bond identified by the _geom_hbond key names.
hydrogen bond identified by the GEOM_HBOND key names.
;
_name.category_id geom_hbond
_name.object_id distance_HA_min
Expand Down Expand Up @@ -17176,7 +17175,7 @@ save_refln.index_m_list
_description.text
;
Additional Miller indices of a particular reflection in the basis
described in _cell_reciprocal_basis_description. The total number
described in _cell.reciprocal_basis_description. The total number
of indices must match (_cell.modulation_dimension + 3). The
order of the additional indices must be consistent with the codes
given in _cell_wave_vector.seq_id.
Expand Down Expand Up @@ -17622,7 +17621,7 @@ save_reflns.limit_index_m_max_list
;
Maximum of the additional Miller indices
appearing in _refln.index_m_. The number of ranges must match
_cell_modulation_dimension. The order of the additional indices
_cell.modulation_dimension. The order of the additional indices
must be consistent with the codes given in
_cell_wave_vector.seq_id. These need not be the same as
the _diffrn_reflns.limit_index_m_max_list.
Expand Down Expand Up @@ -17671,7 +17670,7 @@ save_reflns.limit_index_m_min_list
;
Minimum values of the additional Miller indices
appearing in _refln.index_m_. The number of ranges must match
_cell_modulation_dimension. The order of the additional indices
_cell.modulation_dimension. The order of the additional indices
must be consistent with the codes given in
_cell_wave_vector.seq_id. These need not be the same as
the _diffrn_reflns.limit_index_m_min_list.
Expand Down Expand Up @@ -17981,7 +17980,7 @@ save_superspace_group_symop.operation_algebraic
A parsable string giving one of the symmetry operations of the
superspace group in algebraic form. These data will generally be
repeated in a loop. Use symbols as necessary according to
_cell_modulation_dimension.
_cell.modulation_dimension.
All symmetry operations should be entered, including the
identity operation, those for lattice centring and that for
a centre of symmetry, if present. The symbolic notation for
Expand Down