# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'ThB4'
_chemical_formula_sum 'B4 Th'

loop_
_publ_author_name
 'A. Zalkin'
 'D. H. Templeton'
_journal_name_full_name
;
 Journal of Chemical Physics
;
_journal_volume 18
_journal_year 1950
_journal_page_first 391
_journal_page_last 391
_publ_Section_title
;
 The Crystal Structures of CeB$_{4}$, ThB$_{4}$, and UB$_{4}$
;

_aflow_title 'ThB$_{4}$ ($D1_{e}$) Structure'
_aflow_proto 'A4B_tP20_127_ehj_g'
_aflow_params 'a,c/a,z_{1},x_{2},x_{3},x_{4},y_{4}'
_aflow_params_values '7.256,0.56684123484,0.2,0.31,0.1,0.2,0.04'
_aflow_Strukturbericht '$D1_{e}$'
_aflow_Pearson 'tP20'

_symmetry_space_group_name_H-M "P 4/m 21/b 2/m"
_symmetry_Int_Tables_number 127
 
_cell_length_a    7.25600
_cell_length_b    7.25600
_cell_length_c    4.11300
_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+1/2,-y+1/2,-z
3 -x+1/2,y+1/2,-z
4 -x,-y,z
5 -y+1/2,-x+1/2,-z
6 -y,x,z
7 y,-x,z
8 y+1/2,x+1/2,-z
9 -x,-y,-z
10 -x+1/2,y+1/2,z
11 x+1/2,-y+1/2,z
12 x,y,-z
13 y+1/2,x+1/2,z
14 y,-x,-z
15 -y,x,-z
16 -y+1/2,-x+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
B1  B    4 e 0.00000 0.00000 0.20000 1.00000
Th1 Th   4 g 0.31000 0.81000 0.00000 1.00000
B2  B    4 h 0.10000 0.60000 0.50000 1.00000
B3  B    8 j 0.20000 0.04000 0.50000 1.00000
