# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H3S'
_chemical_formula_sum 'H3 S'

loop_
_publ_author_name
 'T. A. Strobel'
 'P. Ganesh'
 'M. Somayazulu'
 'P. R. C. Kent'
 'R. J. Hemley'
_journal_name_full_name
;
 Physical Review Letters
;
_journal_volume 107
_journal_year 2011
_journal_page_first 255503
_journal_page_last 255503
_publ_Section_title
;
 Novel Cooperative Interactions and Structural Ordering in H$_{2}$S-H$_{2}$
;

_aflow_title 'H$_{3}$S (5~GPa) Structure'
_aflow_proto 'A3B_oI32_23_ij2k_k'
_aflow_params 'a,b/a,c/a,z_{1},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '5.82463,1.24369101557,1.32254065924,0.04851,0.45153,0.75475,0.49255,0.20405,0.4421,0.23223,0.28616,0.76005,0.8216,0.36488'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oI32'

_symmetry_space_group_name_H-M "I 2 2 2"
_symmetry_Int_Tables_number 23
 
_cell_length_a    5.82463
_cell_length_b    7.24404
_cell_length_c    7.70331
_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 x+1/2,y+1/2,z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 -x+1/2,y+1/2,-z+1/2
8 -x+1/2,-y+1/2,z+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
H1 H   4 i 0.00000 0.00000 0.04851 1.00000
H2 H   4 j 0.00000 0.50000 0.45153 1.00000
H3 H   8 k 0.75475 0.49255 0.20405 1.00000
H4 H   8 k 0.44210 0.23223 0.28616 1.00000
S1 S   8 k 0.76005 0.82160 0.36488 1.00000
