data_[In2P2Se4]
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 [C2/m]
_cell_length_a [13.6050]
_cell_length_b [3.7112]
_cell_length_c [4.0118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InPSe2]
_chemical_formula_sum '[In2 P2 Se4]'
_cell_volume [194.0061]
_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  0.0000  0.0000  0.5000  1
  P  P1  2  0.0000  0.5000  0.0000  1
  Se  Se2  4  0.1903  0.0000  0.3412  1
]