data_[In6Pt2Se6]
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 [7.6382]
_cell_length_b [8.0497]
_cell_length_c [18.2238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In3PtSe3]
_chemical_formula_sum '[In6 Pt2 Se6]'
_cell_volume [1120.4874]
_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  4  0.3584  0.2861  0.5598  1
  In  In1  2  0.0484  0.5000  0.4338  1
  Pt  Pt2  2  0.0945  0.0000  0.5077  1
  Se  Se3  4  0.2351  0.2040  0.4207  1
  Se  Se4  2  0.0572  0.5000  0.5976  1
]