data_[Zr2In4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [11.6818]
_cell_length_b [3.2537]
_cell_length_c [5.5558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrIn2Br]
_chemical_formula_sum '[Zr2 In4 Br2]'
_cell_volume [201.4600]
_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
[
  Zr  Zr0  2  0.0281  0.5000  0.4553  1
  In  In1  2  0.2825  0.5000  0.3280  1
  In  In2  2  0.4868  0.5000  0.9570  1
  Br  Br3  2  0.2026  0.0000  0.7596  1
]