# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Skutterudite'
_chemical_formula_sum 'Co As3'
 
loop_
_publ_author_name
 'Neil Mandel'
 'Jerry Donohue'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 27
_journal_year 1971
_journal_page_first 2288
_journal_page_last 2289
_publ_Section_title
;
 The refinement of the crystal structure of skutterudite, CoAs$_3$
;

_aflow_proto 'A3B_cI32_204_g_c' 
_aflow_params 'a,y2,z2' 
_aflow_params_values '7.58,0.3431,0.8497' 
_aflow_Strukturbericht 'D0_2' 
_aflow_Pearson 'cI32' 

_symmetry_space_group_name_Hall "-I 2 2 3"
_symmetry_space_group_name_H-M "I m -3"
_symmetry_Int_Tables_number 204

_cell_length_a    7.58000
_cell_length_b    7.58000
_cell_length_c    7.58000
_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
3 -x,y,-z
4 -x,-y,z
5 y,z,x
6 y,-z,-x
7 -y,z,-x
8 -y,-z,x
9 z,x,y
10 z,-x,-y
11 -z,x,-y
12 -z,-x,y
13 -x,-y,-z
14 -x,y,z
15 x,-y,z
16 x,y,-z
17 -y,-z,-x
18 -y,z,x
19 y,-z,x
20 y,z,-x
21 -z,-x,-y
22 -z,x,y
23 z,-x,y
24 z,x,-y
25 x+1/2,y+1/2,z+1/2
26 x+1/2,-y+1/2,-z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 -x+1/2,-y+1/2,z+1/2
29 y+1/2,z+1/2,x+1/2
30 y+1/2,-z+1/2,-x+1/2
31 -y+1/2,z+1/2,-x+1/2
32 -y+1/2,-z+1/2,x+1/2
33 z+1/2,x+1/2,y+1/2
34 z+1/2,-x+1/2,-y+1/2
35 -z+1/2,x+1/2,-y+1/2
36 -z+1/2,-x+1/2,y+1/2
37 -x+1/2,-y+1/2,-z+1/2
38 -x+1/2,y+1/2,z+1/2
39 x+1/2,-y+1/2,z+1/2
40 x+1/2,y+1/2,-z+1/2
41 -y+1/2,-z+1/2,-x+1/2
42 -y+1/2,z+1/2,x+1/2
43 y+1/2,-z+1/2,x+1/2
44 y+1/2,z+1/2,-x+1/2
45 -z+1/2,-x+1/2,-y+1/2
46 -z+1/2,x+1/2,y+1/2
47 z+1/2,-x+1/2,y+1/2
48 z+1/2,x+1/2,-y+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
Co1 Co   8 c 0.25000 0.25000 0.25000 1.00000
As1 As  24 g 0.00000 0.34310 0.84970 1.00000
