data_0-TOPOS_GLYCIN67_sve;7/3/t5
_database_code_CSD                  GLYCIN67
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sve;7/3/t5
_chemical_name_systematic
;
glycine. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2005
_citation_journal_volume            5
_citation_page_first                1415
_citation_special_details
;
Experiment details: delta polymorphphase transition occurs between 0 
and 0.8 GPa. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C2H5NO2|
 
;
loop_
_publ_author_name
'Dawson A.'
'Allan D.R.'
'Belmonte S.A.'
'Clark S.J.'
'David W.I.F.'
'Mcgregor P.A.'
'Parsons S.'
'Pulham C.R.'
'Sawyer L.'
_cell_length_a                      11.156
_cell_length_b                      5.8644
_cell_length_c                      5.3417
_cell_angle_alpha                   90
_cell_angle_beta                    125.83
_cell_angle_gamma                   90
_cell_volume                        283.3365
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21/a'
_symmetry_Int_Tables_number         14
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc1 Sc 4 0.85663 0.78513 0.23097 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
Sc1 Sc1 4.9933 1 0 0 0 4 -1 1 -1 v 4
Sc1 Sc1 5.3417 1 0 0 0 1 0 0 -1 v 4
Sc1 Sc1 3.6706 1 0 0 0 2 1 0 0 v 4
Sc1 Sc1 4.3490 1 0 0 0 3 2 1 1 v 2
#End of data_0-TOPOS_GLYCIN67_sve;7/3/t5