data_[Ba12Pt4I6N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8710]
_cell_length_b [13.6210]
_cell_length_c [8.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pt2I3N]
_chemical_formula_sum '[Ba12 Pt4 I6 N2]'
_cell_volume [907.3587]
_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  0.2143  0.1510  0.1874  1.0
  Ba  Ba1  4  0.2388  0.0000  0.8095  1.0
  Pt  Pt2  4  0.0000  0.3339  0.0000  1.0
  I  I3  4  0.0000  0.1712  0.5000  1.0
  I  I4  2  0.0000  0.5000  0.5000  1.0
  N  N5  2  0.0000  0.0000  0.0000  1.0
]