data_[In2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6157]
_cell_length_b [7.1329]
_cell_length_c [7.8176]
_cell_angle_alpha [91.9552]
_cell_angle_beta [99.9655]
_cell_angle_gamma [91.2404]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InPSe4]
_chemical_formula_sum '[In2 P2 Se8]'
_cell_volume [362.9860]
_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
[
  In  In0  2  0.2234  0.8706  0.3734  1.0
  P  P1  2  0.2965  0.2134  0.7089  1.0
  Se  Se2  2  0.0836  0.2446  0.8954  1.0
  Se  Se3  2  0.0953  0.2412  0.4424  1.0
  Se  Se4  2  0.4387  0.9237  0.7201  1.0
  Se  Se5  2  0.4399  0.5857  0.2499  1.0
]