data_[In2Si4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9177]
_cell_length_b [3.9177]
_cell_length_c [10.9305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [InSi2Se]
_chemical_formula_sum '[In2 Si4 Se2]'
_cell_volume [167.7687]
_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
  Si  Si1  2  0.0000  0.0000  0.0000  1
  Si  Si2  2  0.0000  0.5000  0.7500  1
  Se  Se3  2  0.0000  0.5000  0.2500  1
]