data_0-TOPOS_26761_sev;7/4/o1;sqc44
_database_code_ICSD                 26761
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sev;7/4/o1;sqc44
_chemical_name_systematic
;
Thallium Iodide - Lt. 
;
_chemical_formula_sum               'I0 Tl0'
_citation_journal_abbrev            'Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)'
_citation_year                      1936
_citation_journal_volume            95
_citation_journal_issue             -
_citation_page_first                129
_citation_page_last                 137
_citation_special_details
;
Title: The crystal structure of the low temperature modification of t
hallousiodide.. File: icsd9.cif| 
;
loop_
_publ_author_name
'Helmholz L.'
_cell_length_a                      4.57
_cell_length_b                      12.92
_cell_length_c                      5.24
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        309.3927
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'C m c m'
_symmetry_Int_Tables_number         63
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 x,y,1/2-z
7 -x,y,z
8 x,-y,1/2+z
9 1/2+x,1/2+y,z
10 1/2-x,1/2-y,1/2+z
11 1/2+x,1/2-y,-z
12 1/2-x,1/2+y,1/2-z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2+y,1/2-z
15 1/2-x,1/2+y,z
16 1/2+x,1/2-y,1/2+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
Tl1 Tl 4 0.00000 0.39200 0.25000 1.0000
I1 I 4 0.00000 0.13300 0.25000 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
Tl1 Tl1 4.5700 1 0 0 0 1 -1 0 0 vw 4
Tl1 I1 3.4914 1 0 0 0 10 0 0 0 v 16
Tl1 I1 3.3463 1 0 0 0 1 0 0 0 v 4
Tl1 I1 3.8622 1 0 0 0 9 -1 0 0 v 8
Tl1 Tl1 3.8279 1 0 0 0 2 0 1 -1 vw 4
I1 I1 4.6072 1 0 0 0 10 0 0 -1 vw 8
I1 I1 4.5700 1 0 0 0 1 1 0 0 vw 4
I1 I1 4.3215 1 0 0 0 2 0 0 -1 vw 4
#End of data_0-TOPOS_26761_sev;7/4/o1;sqc44