# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H3S'
_chemical_formula_sum 'H3 S'

loop_
_publ_author_name
 'D. Duan'
 'Y. Liu'
 'F. Tian'
 'D. Li'
 'X. Huang'
 'Z. Zhao'
 'H. Yu'
 'B. Liu'
 'W. Tian'
 'T. Cui'
_journal_name_full_name
;
 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_title 'H$_{3}$S (130~GPa) Structure'
_aflow_proto 'A3B_hR4_160_b_a'
_aflow_params 'a,c/a,x_{1},x_{2},z_{2}'
_aflow_params_values '4.405,0.610442678774,0.0,0.52073,-0.02217'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hR4'

_symmetry_space_group_name_H-M "R 3 m (hexagonal axes)"
_symmetry_Int_Tables_number 160
 
_cell_length_a    4.40500
_cell_length_b    4.40500
_cell_length_c    2.68900
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z
5 x,x-y,z
6 -x+y,y,z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -y+1/3,-x+2/3,z+2/3
11 x+1/3,x-y+2/3,z+2/3
12 -x+y+1/3,y+2/3,z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -y+2/3,-x+1/3,z+1/3
17 x+2/3,x-y+1/3,z+1/3
18 -x+y+2/3,y+1/3,z+1/3
 
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   3 a 0.00000 0.00000 0.00000 1.00000
H1 H   9 b 0.51430 0.48570 0.00643 1.00000
