data_[Zr8Br8]
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
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2839]
_cell_length_b [6.3802]
_cell_length_c [9.3071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZrBr]
_chemical_formula_sum '[Zr8 Br8]'
_cell_volume [373.1459]
_cell_formula_units_Z [8]
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  0.0636  0.1457  0.2734  1
  Zr  Zr1  4  0.1259  0.7302  0.5202  1
  Br  Br2  4  0.1511  0.4883  0.7891  1
  Br  Br3  4  0.1581  0.8945  0.0283  1
]