data_[Zr4Re2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Re  1.9000  1.3500  0.7125
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.3576]
_cell_length_b [5.2635]
_cell_length_c [10.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Zr2ReBr]
_chemical_formula_sum '[Zr4 Re2 Br2]'
_cell_volume [177.2308]
_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  0.9900  1
  Zr  Zr1  2  0.0000  0.5000  0.2522  1
  Re  Re2  2  0.0000  0.5000  0.7924  1
  Br  Br3  2  0.0000  0.0000  0.4654  1
]