diff --git a/templ_attr.cif b/templ_attr.cif index 8c29dca..ca4804e 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -71,6 +71,43 @@ save_atom_site_id save_ +save_structure_id_key + + _definition.update 2026-07-08 + _description.text +; + The structure to which this category relates. + + If the data block defines a single value for _structure.id, or + _structure.id is missing and the data block contains a single + structure, this data name may be omitted. +; + _name.linked_item_id '_structure.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Word + save_ + + +save_structure_id_key_no_linked + + _definition.update 2026-07-08 + _description.text +; + The structure to which this category relates. + + If the data block defines a single value for _structure.id, or + _structure.id is missing and the data block contains a single + structure, this data name may be omitted. +; + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Word + save_ + + save_rho_coeff _definition.update 2024-03-28 @@ -171,7 +208,7 @@ save_ save_q_coeff_element - _description.text + _description.text ; Element of the matrix _atom_site_Fourier_wave_vector.q_coeff. Notation of the elements is identical to the one used in magCIF. @@ -188,7 +225,7 @@ save_ save_q_coeff_seq_id - _description.text + _description.text ; Element of the matrix _atom_site_Fourier_wave_vector.q_coeff_seq_id. Must match those given in _cell_wave_vector.seq_id. @@ -206,7 +243,7 @@ save_ save_site_ssg_symmetry _definition.update 2024-12-12 - _description.text + _description.text ; The symmetry code of each atom site as the symmetry operation number 'n' and the higher-dimensional translation 'm1...mp'. @@ -232,9 +269,9 @@ save_site_ssg_symmetry loop_ _description_example.case _description_example.detail - . 'no symmetry or translation to site' - '4' '4th symmetry operation applied' - '7_6455' '7th symmetry position; +a on x, -b on y' + . 'no symmetry or translation to site' + '4' '4th symmetry operation applied' + '7_6455' '7th symmetry position; +a on x, -b on y' save_ @@ -869,7 +906,7 @@ save_transf_matrix_id _description.text ; A numeric code identifying the transformation matrix that defines - the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. + the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. This code must match _atom_sites_axes.matrix_seq_id. ; _name.linked_item_id '_atom_sites_axes.matrix_seq_id'