# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral '$β$-ThI$_{3}$'
_chemical_formula_sum 'I3 Th'

loop_
_publ_author_name
 'H. P. Beck'
 'C. Strobel'
_journal_name_full_name
;
 Angewandte Chemie
;
_journal_volume 94
_journal_year 1982
_journal_page_first 558
_journal_page_last 559
_publ_Section_title
;
 ThI$_{3}$, ein Janus unter den Verbindungen mit Metall-Metall-Wechselwirkungen
;

# Found in The American Mineralogist Crystal Structure Database, 2003

_aflow_title '$\beta$-ThI$_{3}$ Structure'
_aflow_proto 'A3B_oC64_66_kl2m_bdl'
_aflow_params 'a,b/a,c/a,z_{3},x_{4},y_{4},x_{5},y_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7}'
_aflow_params_values '8.735,2.32364052662,1.67842014883,0.1826,-0.0318,0.1994,0.327,0.1716,0.2894,0.451,0.1302,0.1133,0.3773,0.3708'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oC64'

_symmetry_space_group_name_H-M "C 2/c 2/c 2/m"
_symmetry_Int_Tables_number 66
 
_cell_length_a    8.73500
_cell_length_b    20.29700
_cell_length_c    14.66100
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z+1/2
3 -x,y,-z+1/2
4 -x,-y,z
5 -x,-y,-z
6 -x,y,z+1/2
7 x,-y,z+1/2
8 x,y,-z
9 x+1/2,y+1/2,z
10 x+1/2,-y+1/2,-z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 -x+1/2,-y+1/2,z
13 -x+1/2,-y+1/2,-z
14 -x+1/2,y+1/2,z+1/2
15 x+1/2,-y+1/2,z+1/2
16 x+1/2,y+1/2,-z
 
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
Th1 Th   4 b 0.00000 0.50000 0.25000 1.00000
Th2 Th   4 d 0.00000 0.50000 0.00000 1.00000
I1  I    8 k 0.25000 0.25000 0.18260 1.00000
I2  I    8 l -0.03180  0.19940 0.00000 1.00000
Th3 Th   8 l 0.32700 0.17160 0.00000 1.00000
I3  I   16 m 0.28940 0.45100 0.13020 1.00000
I4  I   16 m 0.11330 0.37730 0.37080 1.00000
