data_[P2H2Se4]
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 [P-1]
_cell_length_a [4.2728]
_cell_length_b [7.1630]
_cell_length_c [7.3826]
_cell_angle_alpha [69.8387]
_cell_angle_beta [84.8214]
_cell_angle_gamma [76.1436]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PHSe2]
_chemical_formula_sum '[P2 H2 Se4]'
_cell_volume [205.9251]
_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  0.0339  0.9429  0.8733  1.0
  H  H1  2  0.3555  0.6819  0.2966  1.0
  Se  Se2  2  0.0360  0.7569  0.3784  1.0
  Se  Se3  2  0.4398  0.2085  0.1249  1.0
]