data_[Zr4Cu8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.3437]
_cell_length_b [11.9292]
_cell_length_c [6.9892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr(CuBr3)2]
_chemical_formula_sum '[Zr4 Cu8 Br24]'
_cell_volume [1184.1694]
_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  0.0000  0.1025  0.7500  1.0
  Cu  Cu1  8  0.0959  0.4434  0.7967  1.0
  Br  Br2  8  0.1053  0.0681  0.0965  1.0
  Br  Br3  8  0.1146  0.2463  0.6486  1.0
  Br  Br4  8  0.1200  0.3961  0.1234  1.0
]