data_[Ba1Zr1In2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3627]
_cell_length_b [9.1589]
_cell_length_c [7.3936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaZr(InBr4)2]
_chemical_formula_sum '[Ba1 Zr1 In2 Br8]'
_cell_volume [498.3316]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  In  In2  2  0.5000  0.2440  0.5000  1.0
  Br  Br3  4  0.1263  0.2079  0.7782  1.0
  Br  Br4  2  0.3089  0.0000  0.1826  1.0
  Br  Br5  2  0.3530  0.5000  0.2679  1.0
]