data_[Zr4W2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  W  2.3600  1.3500  0.7667
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.4458]
_cell_length_b [5.1561]
_cell_length_c [10.1164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Zr2WBr]
_chemical_formula_sum '[Zr4 W2 Br2]'
_cell_volume [179.7363]
_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  0.0000  0.0042  1
  Zr  Zr1  2  0.0000  0.5000  0.7478  1
  W  W2  2  0.0000  0.5000  0.2092  1
  Br  Br3  2  0.0000  0.0000  0.5389  1
]