# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'ThCl4'
_chemical_formula_sum 'Cl4 Th'

loop_
_publ_author_name
 'J. T. Mason'
 'M. C. Jha'
 'P. Chiotti'
_journal_name_full_name
;
 Journal of the Less-Common Metals
;
_journal_volume 34
_journal_year 1974
_journal_page_first 143
_journal_page_last 151
_publ_Section_title
;
 Crystal structures of ThCl$_{4}$ polymorphs
;

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

_aflow_title 'ThCl$_{4}$ Structure'
_aflow_proto 'A4B_tI20_88_f_a'
_aflow_params 'a,c/a,x_{2},y_{2},z_{2}'
_aflow_params_values '6.407994829,2.01685393259,0.147,0.017,0.298'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tI20'

_cell_length_a    6.4079948290
_cell_length_b    6.4079948290
_cell_length_c    12.9239895709
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "I 41/a (origin choice 2)"
_symmetry_Int_Tables_number 88
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z
3 -y+3/4,x+1/4,z+1/4
4 y+1/4,-x+1/4,z+1/4
5 -x,-y,-z
6 x,y+1/2,-z
7 y+1/4,-x+3/4,-z+3/4
8 -y+3/4,x+3/4,-z+3/4
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y,z+1/2
11 -y+1/4,x+3/4,z+3/4
12 y+3/4,-x+3/4,z+3/4
13 -x+1/2,-y+1/2,-z+1/2
14 x+1/2,y,-z+1/2
15 y+3/4,-x+1/4,-z+1/4
16 -y+1/4,x+1/4,-z+1/4
 
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 a 0.00000 0.25000 0.12500 1.00000
Cl1 Cl  16 f 0.14700 0.01700 0.29800 1.00000
