# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H2S III'
_chemical_formula_sum 'H2 S'

loop_
_publ_author_name
 'E. S\\'{a}ndor'
 'S. O. Ogunade'
_journal_name_full_name
;
 Nature
;
_journal_volume 224
_journal_year 1969
_journal_page_first 905
_journal_page_last 907
_publ_Section_title
;
 Structure and Phase Transition in Solid Hydrogen and Deuterium Sulphides
;

# Found in Pressure-temperature phase diagram of solid hydrogen sulfide determined by Raman spectroscopy, 1995

_aflow_title 'H$_{2}$S III Structure'
_aflow_proto 'A2B_tP48_77_8d_4d'
_aflow_params 'a,c/a,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},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12}'
_aflow_params_values '13.47,0.304380103935,0.193,0.14,0.163,0.091,0.059,0.837,0.693,0.14,0.163,0.591,0.059,0.837,0.193,0.64,0.163,0.193,0.64,0.837,0.693,0.64,0.837,0.591,0.559,0.163,0.11,0.14,0.0,0.61,0.14,0.0,0.11,0.64,0.0,0.61,0.64,0.0'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP48'

_symmetry_space_group_name_H-M "P 42"
_symmetry_Int_Tables_number 77
 
_cell_length_a    13.47000
_cell_length_b    13.47000
_cell_length_c    4.10000
_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 -y,x,z+1/2
4 y,-x,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 d 0.19300 0.14000 0.16300 1.00000
H2 H   4 d 0.09100 0.05900 0.83700 1.00000
H3 H   4 d 0.69300 0.14000 0.16300 1.00000
H4 H   4 d 0.59100 0.05900 0.83700 1.00000
H5 H   4 d 0.19300 0.64000 0.16300 1.00000
H6 H   4 d 0.19300 0.64000 0.83700 1.00000
H7 H   4 d 0.69300 0.64000 0.83700 1.00000
H8 H   4 d 0.59100 0.55900 0.16300 1.00000
S1 S   4 d 0.11000 0.14000 0.00000 1.00000
S2 S   4 d 0.61000 0.14000 0.00000 1.00000
S3 S   4 d 0.11000 0.64000 0.00000 1.00000
S4 S   4 d 0.61000 0.64000 0.00000 1.00000
