data_[Ba12In2P4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.0368]
_cell_length_b [4.7831]
_cell_length_c [10.3876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6InP2I3]
_chemical_formula_sum '[Ba12 In2 P4 I6]'
_cell_volume [1056.3150]
_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  0.0193  0.0000  0.2522  1.0
  Ba  Ba1  4  0.1652  0.5000  0.1278  1.0
  Ba  Ba2  4  0.1790  0.5000  0.5559  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1702  0.0000  0.3417  1.0
  I  I5  4  0.1648  0.0000  0.8308  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]