data_[Ba12Pt6I2Cl4]
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
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2300]
_cell_length_b [4.5785]
_cell_length_c [9.7853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pt3ICl2]
_chemical_formula_sum '[Ba12 Pt6 I2 Cl4]'
_cell_volume [899.2467]
_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  0.0092  0.0000  0.7216  1.0
  Ba  Ba1  4  0.1618  0.5000  0.5971  1.0
  Ba  Ba2  4  0.1782  0.5000  0.0667  1.0
  Pt  Pt3  4  0.1663  0.0000  0.8293  1.0
  Pt  Pt4  2  0.0000  0.5000  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl6  4  0.1686  0.0000  0.3346  1.0
]