# generated using pymatgen
data_Hg2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29014456
_cell_length_b   4.29014456
_cell_length_c   6.05910221
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2SeS
_chemical_formula_sum   'Hg2 Se1 S1'
_cell_volume   111.51983836
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Hg  Hg0  1  0.50000000  0.00000000  0.76217875  1.0
  Hg  Hg1  1  0.00000000  0.50000000  0.23782125  1.0
  Se  Se2  1  -0.00000000  -0.00000000  0.50000000  1.0
  S  S3  1  0.50000000  0.50000000  0.00000000  1.0