data_[Ba6In2Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7214]
_cell_length_b [4.9327]
_cell_length_c [9.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3InBr]
_chemical_formula_sum '[Ba6 In2 Br2]'
_cell_volume [456.0728]
_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  2  0.0738  0.2500  0.7646  1
  Ba  Ba1  2  0.3180  0.2500  0.4703  1
  Ba  Ba2  2  0.3907  0.7500  0.1175  1
  In  In3  2  0.3360  0.7500  0.7312  1
  Br  Br4  2  0.1346  0.2500  0.1270  1
]