# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Cuprite'
_chemical_formula_sum 'Cu2 O'
 
loop_
_publ_author_name
 'R. Restori'
 'D. Schwarzenbach'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 42
_journal_year 1986
_journal_page_first 201
_journal_page_last 208
_publ_Section_title
;
 Charge Density in Cuprite, Cu$_2$O
;

# Found in  A. Kirfel and K. Eichhorn, Acta Cryst. A 46, pp. 271-284 (1990)

_aflow_proto 'A2B_cP6_224_b_a' 
_aflow_params 'a' 
_aflow_params_values '4.267' 
_aflow_Strukturbericht 'C3' 
_aflow_Pearson 'cP6' 

_symmetry_space_group_name_Hall "-P 4bc 2bc 3 Pn(-3)m"
_symmetry_space_group_name_H-M "P n -3 m:2"
_symmetry_Int_Tables_number 224

_cell_length_a    4.26700
_cell_length_b    4.26700
_cell_length_c    4.26700
_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+1/2,-z+1/2
3 -x+1/2,y,-z+1/2
4 -x+1/2,-y+1/2,z
5 y,z,x
6 y,-z+1/2,-x+1/2
7 -y+1/2,z,-x+1/2
8 -y+1/2,-z+1/2,x
9 z,x,y
10 z,-x+1/2,-y+1/2
11 -z+1/2,x,-y+1/2
12 -z+1/2,-x+1/2,y
13 -y,-x,-z
14 -y,x+1/2,z+1/2
15 y+1/2,-x,z+1/2
16 y+1/2,x+1/2,-z
17 -x,-z,-y
18 -x,z+1/2,y+1/2
19 x+1/2,-z,y+1/2
20 x+1/2,z+1/2,-y
21 -z,-y,-x
22 -z,y+1/2,x+1/2
23 z+1/2,-y,x+1/2
24 z+1/2,y+1/2,-x
25 -x,-y,-z
26 -x,y+1/2,z+1/2
27 x+1/2,-y,z+1/2
28 x+1/2,y+1/2,-z
29 -y,-z,-x
30 -y,z+1/2,x+1/2
31 y+1/2,-z,x+1/2
32 y+1/2,z+1/2,-x
33 -z,-x,-y
34 -z,x+1/2,y+1/2
35 z+1/2,-x,y+1/2
36 z+1/2,x+1/2,-y
37 y,x,z
38 y,-x+1/2,-z+1/2
39 -y+1/2,x,-z+1/2
40 -y+1/2,-x+1/2,z
41 x,z,y
42 x,-z+1/2,-y+1/2
43 -x+1/2,z,-y+1/2
44 -x+1/2,-z+1/2,y
45 z,y,x
46 z,-y+1/2,-x+1/2
47 -z+1/2,y,-x+1/2
48 -z+1/2,-y+1/2,x
 
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
O1  O    2 a 0.25000 0.25000 0.25000 1.00000
Cu1 Cu   4 b 0.00000 0.00000 0.00000 1.00000
