# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'High-temperature superconductor'
_chemical_formula_sum 'H3 S'
 
loop_
_publ_author_name
 'Defang Duan'
 'Yunxian Liu'
 'Fubo Tian'
 'Da Li'
 'Xiaoli Huang'
 'Zhonglong Zhao'
 'Hongyu Yu'
 'Bingbing Liu'
 'Wenjing Tian'
 'Tian Cui'
_journal_name_full
;
Scientific Reports
;
_journal_volume 4
_journal_year 2014
_journal_page_first 6968
_journal_page_last 6968
_publ_Section_title
;
 Pressure-induced metallization of dense (H$_2$S)$_2$H$_2$ with high-T$_c$ superconductivity
;

_aflow_proto 'A3B_cI8_229_b_a' 
_aflow_params 'a' 
_aflow_params_values '2.984' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'cI8' 

_symmetry_space_group_name_Hall "-I 4 2 3"
_symmetry_space_group_name_H-M "I m -3 m"
_symmetry_Int_Tables_number 229

_cell_length_a    2.98400
_cell_length_b    2.98400
_cell_length_c    2.98400
_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 -y,-x,-z
14 -y,x,z
15 y,-x,z
16 y,x,-z
17 -x,-z,-y
18 -x,z,y
19 x,-z,y
20 x,z,-y
21 -z,-y,-x
22 -z,y,x
23 z,-y,x
24 z,y,-x
25 -x,-y,-z
26 -x,y,z
27 x,-y,z
28 x,y,-z
29 -y,-z,-x
30 -y,z,x
31 y,-z,x
32 y,z,-x
33 -z,-x,-y
34 -z,x,y
35 z,-x,y
36 z,x,-y
37 y,x,z
38 y,-x,-z
39 -y,x,-z
40 -y,-x,z
41 x,z,y
42 x,-z,-y
43 -x,z,-y
44 -x,-z,y
45 z,y,x
46 z,-y,-x
47 -z,y,-x
48 -z,-y,x
49 x+1/2,y+1/2,z+1/2
50 x+1/2,-y+1/2,-z+1/2
51 -x+1/2,y+1/2,-z+1/2
52 -x+1/2,-y+1/2,z+1/2
53 y+1/2,z+1/2,x+1/2
54 y+1/2,-z+1/2,-x+1/2
55 -y+1/2,z+1/2,-x+1/2
56 -y+1/2,-z+1/2,x+1/2
57 z+1/2,x+1/2,y+1/2
58 z+1/2,-x+1/2,-y+1/2
59 -z+1/2,x+1/2,-y+1/2
60 -z+1/2,-x+1/2,y+1/2
61 -y+1/2,-x+1/2,-z+1/2
62 -y+1/2,x+1/2,z+1/2
63 y+1/2,-x+1/2,z+1/2
64 y+1/2,x+1/2,-z+1/2
65 -x+1/2,-z+1/2,-y+1/2
66 -x+1/2,z+1/2,y+1/2
67 x+1/2,-z+1/2,y+1/2
68 x+1/2,z+1/2,-y+1/2
69 -z+1/2,-y+1/2,-x+1/2
70 -z+1/2,y+1/2,x+1/2
71 z+1/2,-y+1/2,x+1/2
72 z+1/2,y+1/2,-x+1/2
73 -x+1/2,-y+1/2,-z+1/2
74 -x+1/2,y+1/2,z+1/2
75 x+1/2,-y+1/2,z+1/2
76 x+1/2,y+1/2,-z+1/2
77 -y+1/2,-z+1/2,-x+1/2
78 -y+1/2,z+1/2,x+1/2
79 y+1/2,-z+1/2,x+1/2
80 y+1/2,z+1/2,-x+1/2
81 -z+1/2,-x+1/2,-y+1/2
82 -z+1/2,x+1/2,y+1/2
83 z+1/2,-x+1/2,y+1/2
84 z+1/2,x+1/2,-y+1/2
85 y+1/2,x+1/2,z+1/2
86 y+1/2,-x+1/2,-z+1/2
87 -y+1/2,x+1/2,-z+1/2
88 -y+1/2,-x+1/2,z+1/2
89 x+1/2,z+1/2,y+1/2
90 x+1/2,-z+1/2,-y+1/2
91 -x+1/2,z+1/2,-y+1/2
92 -x+1/2,-z+1/2,y+1/2
93 z+1/2,y+1/2,x+1/2
94 z+1/2,-y+1/2,-x+1/2
95 -z+1/2,y+1/2,-x+1/2
96 -z+1/2,-y+1/2,x+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
S1 S   2 a 0.00000 0.00000 0.00000 1.00000
H1 H   6 b 0.00000 0.50000 0.50000 1.00000
