data_[Ba2Pt4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [6.1836]
_cell_length_b [10.0900]
_cell_length_c [18.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [BaPt2Se3]
_chemical_formula_sum '[Ba2 Pt4 Se6]'
_cell_volume [1154.9730]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.4900  1
  Pt  Pt1  4  0.0000  0.3543  0.4881  1
  Se  Se2  4  0.2500  0.2500  0.5745  1
  Se  Se3  2  0.0000  0.5000  0.3848  1
]