data_[P1H2Se1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0766]
_cell_length_b [3.0192]
_cell_length_c [6.6912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [PH2SeS]
_chemical_formula_sum '[P1 H2 Se1 S1]'
_cell_volume [99.7463]
_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
[
  P  P0  1  0.8823  0.0000  0.8305  1
  H  H1  1  0.1184  0.0000  0.0031  1
  H  H2  1  0.1458  0.0000  0.4829  1
  Se  Se3  1  0.3807  0.0000  0.3839  1
  S  S4  1  0.6692  0.5000  0.9497  1
]