data_[Ba12Pt4Se2Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.0553]
_cell_length_b [4.6195]
_cell_length_c [9.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pt2SeBr3]
_chemical_formula_sum '[Ba12 Pt4 Se2 Br6]'
_cell_volume [920.5924]
_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  4  0.0139  0.0000  0.2435  1
  Ba  Ba1  4  0.1663  0.5000  0.1144  1
  Ba  Ba2  4  0.1769  0.5000  0.5635  1
  Pt  Pt3  4  0.1669  0.0000  0.3333  1
  Se  Se4  2  0.0000  0.5000  0.0000  1
  Br  Br5  4  0.1590  0.0000  0.8383  1
  Br  Br6  2  0.0000  0.5000  0.5000  1
]