data_[In2Pt4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5545]
_cell_length_b [5.6026]
_cell_length_c [20.9798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InPt2Se3]
_chemical_formula_sum '[In2 Pt4 Se6]'
_cell_volume [652.8777]
_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  0.0977  0.0000  0.5219  1
  Pt  Pt1  4  0.3388  0.2621  0.4275  1
  Se  Se2  4  0.1154  0.2547  0.6361  1
  Se  Se3  2  0.1329  0.0000  0.3511  1
]