data_1010003_molecule_0
loop_
_publ_author_name
'Haegg, G'
'Hybinette, A G'
_publ_section_title
;
X-ray studies on the systems tin-antimony and tin-arsenic
;
_journal_name_full
;
Philosophical Magazine, Serie 7(1926-46,1955)
;
_journal_page_first              913
_journal_page_last               929
_journal_volume                  20
_journal_year                    1935
_cell_length_a                   4.0833727739
_cell_length_b                   4.0833727739
_cell_length_c                   36.0018652346
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cod_src_chemical_formula_structural 'As3 Sn4'
_cod_src_chemical_formula_sum    'As3 Sn4'
_audit_creation_method           'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'As3 Sn4'
_cod_data_source_file            1010003.cif
_cod_data_source_block           1010003
_cell_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 1'
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As1 As0 0 0 0 1.
As2_1_544 As0 0.333333333333 0.666666666667 0.238066666667 1.
Sn1_1_545 Sn0 0.666666666667 0.333333333333 0.190433333333 1.
Sn2_1_545 Sn0 0.666666666667 0.333333333333 0.0476333333333 1.
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
As1 As1 1_555 1 x,y,z 555 0 0 0 1 12
As2_1_544 As2 1_544 1 x,y,z 544 0 -1 -1 2 6
As2_7_445 As2 7_445 7 -x,-y,-z 445 -1 -1 0 2 6
Sn1_1_545 Sn1 1_545 1 x,y,z 545 0 -1 0 2 6
Sn1_7_435 Sn1 7_435 7 -x,-y,-z 435 -1 -2 0 2 6
Sn2_1_545 Sn2 1_545 1 x,y,z 545 0 -1 0 2 6
Sn2_7_543 Sn2 7_543 7 -x,-y,-z 543 0 -1 -2 2 6
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
As1 y,x,z
As1 y,z,x
As1 x,z,y
As1 z,x,y
As1 z,y,x
As1 -x,-y,-z
As1 -y,-x,-z
As1 -y,-z,-x
As1 -x,-z,-y
As1 -z,-x,-y
As1 -z,-y,-x
As2_1_544 y,x,z
As2_1_544 y,z,x
As2_1_544 x,z,y
As2_1_544 z,x,y
As2_1_544 z,y,x
As2_7_445 y,x,z
As2_7_445 y,z,x
As2_7_445 x,z,y
As2_7_445 z,x,y
As2_7_445 z,y,x
Sn1_1_545 y,x,z
Sn1_1_545 y,z,x
Sn1_1_545 x,z,y
Sn1_1_545 z,x,y
Sn1_1_545 z,y,x
Sn1_7_435 y,x,z
Sn1_7_435 y,z,x
Sn1_7_435 x,z,y
Sn1_7_435 z,x,y
Sn1_7_435 z,y,x
Sn2_1_545 y,x,z
Sn2_1_545 y,z,x
Sn2_1_545 x,z,y
Sn2_1_545 z,x,y
Sn2_1_545 z,y,x
Sn2_7_543 y,x,z
Sn2_7_543 y,z,x
Sn2_7_543 x,z,y
Sn2_7_543 z,x,y
Sn2_7_543 z,y,x
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 y,z,x
4 -y,-z,-x
5 z,x,y
6 -z,-x,-y
7 -z,-y,-x
8 z,y,x
9 -x,-z,-y
10 x,z,y
11 -y,-x,-z
12 y,x,z
