data_[Zr8Br12]
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 [C2/m]
_cell_length_a [18.5914]
_cell_length_b [3.5282]
_cell_length_c [10.0159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Br3]
_chemical_formula_sum '[Zr8 Br12]'
_cell_volume [606.1866]
_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  0.0603  0.0000  0.1906  1.0
  Zr  Zr1  4  0.0902  0.5000  0.9558  1.0
  Br  Br2  4  0.0693  0.0000  0.7332  1.0
  Br  Br3  4  0.1312  0.5000  0.4126  1.0
  Br  Br4  4  0.1981  0.0000  0.1376  1.0
]