data_[Zr2I6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.1931]
_cell_length_b [7.8635]
_cell_length_c [6.7437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZrI3Br]
_chemical_formula_sum '[Zr2 I6 Br2]'
_cell_volume [434.4723]
_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  0.0000  0.5067  0.1826  1
  I  I1  4  0.2459  0.3331  0.9262  1
  I  I2  2  0.0000  0.7961  0.9514  1
  Br  Br3  2  0.0000  0.2383  0.3918  1
]