data_[P1Se2O1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6107]
_cell_length_b [5.5300]
_cell_length_c [5.6584]
_cell_angle_alpha [109.4452]
_cell_angle_beta [104.1405]
_cell_angle_gamma [91.6241]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PSe2O]
_chemical_formula_sum '[P1 Se2 O1]'
_cell_volume [102.5638]
_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  0.6753  0.4425  0.1459  1
  Se  Se1  1  0.1442  0.6562  0.0203  1
  Se  Se2  1  0.6634  0.6778  0.5395  1
  O  O3  1  0.6594  0.1567  0.0404  1
]