data_[Ba2In2Br6]
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 [8.2181]
_cell_length_b [5.0542]
_cell_length_c [12.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaInBr3]
_chemical_formula_sum '[Ba2 In2 Br6]'
_cell_volume [486.4401]
_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  0.2259  0.2500  0.4125  1.0
  In  In1  2  0.1838  0.2500  0.9030  1.0
  Br  Br2  2  0.0463  0.2500  0.1328  1.0
  Br  Br3  2  0.0474  0.2500  0.6300  1.0
  Br  Br4  2  0.4491  0.7500  0.3616  1.0
]