data_[P2H6Se8]
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
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.3162]
_cell_length_b [6.1834]
_cell_length_c [6.7684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [PH3Se4]
_chemical_formula_sum '[P2 H6 Se8]'
_cell_volume [389.8933]
_cell_formula_units_Z [2]
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  2  0.0000  0.8998  0.0513  1.0
  H  H1  4  0.1724  0.5677  0.8946  1.0
  H  H2  2  0.0000  0.9480  0.4538  1.0
  Se  Se3  4  0.2021  0.8056  0.8787  1.0
  Se  Se4  2  0.0000  0.2460  0.0762  1.0
  Se  Se5  2  0.0000  0.7324  0.3567  1.0
]