data_[Ba2In2Br4]
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 [C2/m]
_cell_length_a [9.9458]
_cell_length_b [4.5154]
_cell_length_c [7.0733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaInBr2]
_chemical_formula_sum '[Ba2 In2 Br4]'
_cell_volume [310.0766]
_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  0.0000  0.5000  0.0000  1
  In  In1  2  0.0000  0.0000  0.5000  1
  Br  Br2  4  0.2208  0.0000  0.2189  1
]