data_[P2W2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5159]
_cell_length_b [3.2514]
_cell_length_c [18.4921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [PWSe]
_chemical_formula_sum '[P2 W2 Se2]'
_cell_volume [331.6462]
_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  1  0.5658  0.5000  0.4051  1
  P  P1  1  0.9632  0.5000  0.4075  1
  W  W2  1  0.2800  0.5000  0.5024  1
  W  W3  1  0.7728  0.0000  0.4980  1
  Se  Se4  1  0.4422  0.0000  0.5931  1
  Se  Se5  1  0.9352  0.5000  0.5939  1
]