data_[Ba6Ca2I12Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8398]
_cell_length_b [9.8197]
_cell_length_c [7.3395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Ca(I3Br)2]
_chemical_formula_sum '[Ba6 Ca2 I12 Br4]'
_cell_volume [1209.6861]
_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  0.2500  0.2500  0.5000  1
  Ba  Ba1  2  0.0000  0.5000  0.0000  1
  Ca  Ca2  2  0.0000  0.0000  0.5000  1
  I  I3  8  0.0827  0.2361  0.7485  1
  I  I4  4  0.1447  0.0000  0.2548  1
  Br  Br5  4  0.1660  0.5000  0.2643  1
]