data_[Ga2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [6.1628]
_cell_length_b [6.1690]
_cell_length_c [10.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [GaPSe4]
_chemical_formula_sum '[Ga2 P2 Se8]'
_cell_volume [410.0324]
_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
[
  Ga  Ga0  1  0.0000  0.0000  0.5000  1.0
  Ga  Ga1  1  0.0000  0.5000  0.0000  1.0
  P  P2  1  0.0000  0.0000  0.0000  1.0
  P  P3  1  0.5000  0.0000  0.5000  1.0
  Se  Se4  4  0.2004  0.2265  0.8837  1.0
  Se  Se5  4  0.2736  0.2032  0.3855  1.0
]