data_[Zr8Zn4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7153]
_cell_length_b [5.7153]
_cell_length_c [13.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Zr2ZnBr]
_chemical_formula_sum '[Zr8 Zn4 Br4]'
_cell_volume [437.1852]
_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  8  0.2245  0.2500  0.6250  1
  Zn  Zn1  4  0.0000  0.0000  0.5000  1
  Br  Br2  4  0.0000  0.0000  0.0000  1
]