data_[Ba12P6I2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  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 [20.9695]
_cell_length_b [4.7139]
_cell_length_c [9.6438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P3ICl2]
_chemical_formula_sum '[Ba12 P6 I2 Cl4]'
_cell_volume [920.1737]
_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  0.0084  0.0000  0.7219  1.0
  Ba  Ba1  4  0.1599  0.5000  0.6006  1.0
  Ba  Ba2  4  0.1776  0.5000  0.0655  1.0
  P  P3  4  0.1663  0.0000  0.8309  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl6  4  0.1688  0.0000  0.3360  1.0
]