data_0-TOPOS_16112_sqc683
_database_code_ICSD                 16112
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc683
_chemical_name_systematic
;
Thallium Fluoride. 
;
_chemical_formula_sum               'Tl0 F0'
_citation_journal_abbrev            'Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)'
_citation_year                      1974
_citation_journal_volume            1974
_citation_page_first                1907
_citation_page_last                 1911
_citation_special_details
;
Title: Crystal structure and lattice energy of thallium(I) fluoride: 
Inert-pair distortions. File: 17.cif| 
;
loop_
_publ_author_name
'Alcock N.W.'
'Jenkins H.D.B.'
_cell_length_a                      5.1848
_cell_length_b                      6.098
_cell_length_c                      5.1916
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        164.1424
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P m 2 a'
_symmetry_Int_Tables_number         28
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2-x,y,z
4 1/2+x,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
F2 F 2 0.25000 0.86000 0.67000 1.0000
F1 F 2 0.25000 0.52000 0.20000 1.0000
Tl2 Tl 2 0.25000 0.48770 0.73480 1.0000
Tl1 Tl 2 0.25000 0.00000 0.24250 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
F2 Tl2 3.8425 1 0 0 0 1 0 1 0 vw 2
F2 Tl1 3.0924 1 0 0 0 1 0 1 1 v 2
F2 F1 3.2020 1 0 0 0 1 0 0 0 vw 2
F2 Tl1 2.7669 1 0 0 0 2 0 1 1 v 4
F2 F2 3.1363 1 0 0 0 2 0 0 1 vw 2
F2 Tl2 2.2951 1 0 0 0 1 0 0 0 v 2
F2 F1 3.3874 1 0 0 0 2 1 0 1 vw 4
F2 Tl1 2.3779 1 0 0 0 1 0 1 0 v 2
F1 Tl1 2.9353 1 0 0 0 1 0 1 0 v 2
F1 Tl2 2.4232 1 0 0 0 1 0 0 -1 v 2
F1 F1 3.3216 1 0 0 0 2 1 0 0 vw 2
F1 Tl2 2.7834 1 0 0 0 1 0 0 0 v 2
F1 Tl1 3.1786 1 0 0 0 1 0 0 0 v 2
F1 Tl2 2.6218 1 0 0 0 2 1 0 1 v 4
Tl2 Tl2 3.5587 1 0 0 0 2 1 0 1 vw 2
Tl2 Tl1 3.9213 1 0 0 0 1 0 0 0 vw 2
Tl2 Tl1 3.9470 1 0 0 0 2 0 0 1 vw 4
Tl2 Tl1 3.9739 1 0 0 0 1 0 0 1 vw 2
Tl1 Tl1 3.6139 1 0 0 0 2 0 0 0 vw 2
#End of data_0-TOPOS_16112_sqc683