# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H2S IV'
_chemical_formula_sum 'H2 S'

loop_
_publ_author_name
 'Y. Li'
 'J. Hao'
 'H. Liu'
 'Y. Li'
 'Y. Ma'
_journal_name_full_name
;
 Journal of Chemical Physics
;
_journal_volume 140
_journal_year 2014
_journal_page_first 174712
_journal_page_last 174712
_publ_Section_title
;
 The metallization and superconductivity of dense hydrogen sulfide
;

_aflow_title 'H$_{2}$S IV Structure'
_aflow_proto 'A2B_mP12_7_4a_2a'
_aflow_params 'a,b/a,c/a,\beta,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}'
_aflow_params_values '5.0942,0.627360527659,1.04603274312,90.38,0.498,-0.062,0.472,-0.023,0.574,0.143,0.777,-0.052,0.799,0.271,0.151,0.261,-0.001,0.808,0.36,0.494,0.649,0.658'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'mP12'

_symmetry_space_group_name_H-M "P 1 c 1"
_symmetry_Int_Tables_number 7
 
_cell_length_a    5.09420
_cell_length_b    3.19590
_cell_length_c    5.32870
_cell_angle_alpha 90.00000
_cell_angle_beta  90.38000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,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   2 a 0.49800  -0.06200 0.47200 1.00000
H2 H   2 a -0.02300 0.57400  0.14300 1.00000
H3 H   2 a 0.77700  -0.05200 0.79900 1.00000
H4 H   2 a 0.27100  0.15100  0.26100 1.00000
S1 S   2 a -0.00100 0.80800  0.36000 1.00000
S2 S   2 a 0.49400  0.64900  0.65800 1.00000
