# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H2S'
_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 (90~GPa) Structure'
_aflow_proto 'A2B_aP6_2_aei_i'
_aflow_params 'a,b/a,c/a,\alpha,\beta,\gamma,x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '2.7804,1.00438785786,1.53100273342,78.28,76.53,70.42,0.259,0.415,0.663,0.192,0.183,0.255'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'aP6'

_symmetry_space_group_name_H-M "P -1"
_symmetry_Int_Tables_number 2
 
_cell_length_a    2.78040
_cell_length_b    2.79260
_cell_length_c    4.25680
_cell_angle_alpha 78.28000
_cell_angle_beta  76.53000
_cell_angle_gamma 70.42000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
 
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   1 a 0.00000 0.00000 0.00000 1.00000
H2 H   1 e 0.50000 0.50000 0.00000 1.00000
H3 H   2 i 0.25900 0.41500 0.66300 1.00000
S1 S   2 i 0.19200 0.18300 0.25500 1.00000
