data_[Ba12As2Pt4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2644]
_cell_length_b [14.1488]
_cell_length_c [8.8292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As(PtI)2]
_chemical_formula_sum '[Ba12 As2 Pt4 I4]'
_cell_volume [983.8027]
_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  8  0.2372  0.1685  0.7042  1
  Ba  Ba1  4  0.2264  0.5000  0.6984  1
  As  As2  2  0.0000  0.0000  0.5000  1
  Pt  Pt3  4  0.0000  0.3308  0.5000  1
  I  I4  4  0.0000  0.1617  0.0000  1
]