# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Tl4HgI6'
_chemical_formula_sum 'Hg I6 Tl4'

loop_
_publ_author_name
 'D. V. Badikov'
 'V. V. Badikov'
 'G. M. {Kuzḿicheva}'
 'V. L. Panyutin'
 'V. B. Rybakov'
 'V. I. Chizhikov'
 'G. S. Shevyrdyaeva'
 'E. S. Shcherbakova'
_journal_name_full_name
;
 Inorganic Materials
;
_journal_volume 40
_journal_year 2004
_journal_page_first 314
_journal_page_last 320
_publ_Section_title
;
 Growth and X-ray diffraction study of Tl$_{4}$HgI$_{6}$ crystals
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'Tl$_{4}$HgI$_{6}$ Structure'
_aflow_proto 'AB6C4_tP22_104_a_2ac_c'
_aflow_params 'a,c/a,z_{1},z_{2},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '9.3940153509,0.981690440703,0.786,0.5,0.0649,0.8297,0.6458,0.286,0.6491,0.8588,0.036'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP22'

_cell_length_a    9.3940153509
_cell_length_b    9.3940153509
_cell_length_c    9.2220150698
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 4 n c"
_symmetry_Int_Tables_number 104
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x+1/2,y+1/2,z+1/2
6 x+1/2,-y+1/2,z+1/2
7 y+1/2,x+1/2,z+1/2
8 -y+1/2,-x+1/2,z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg1 Hg   2 a 0.00000 0.00000 0.78600 1.00000
I1  I    2 a 0.00000 0.00000 0.50000 1.00000
I2  I    2 a 0.00000 0.00000 0.06490 1.00000
I3  I    8 c 0.82970 0.64580 0.28600 1.00000
Tl1 Tl   8 c 0.64910 0.85880 0.03600 1.00000
