data_[Zr4Br4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.1470]
_cell_length_b [11.7893]
_cell_length_c [6.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrBrCl2]
_chemical_formula_sum '[Zr4 Br4 Cl8]'
_cell_volume [484.5825]
_cell_formula_units_Z [4]
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  4  0.2587  0.0000  0.9979  1
  Br  Br1  4  0.0000  0.1624  0.1618  1
  Cl  Cl2  4  0.5000  0.1518  0.8395  1
  Cl  Cl3  2  0.0000  0.0000  0.6942  1
  Cl  Cl4  2  0.5000  0.0000  0.3074  1
]