data_[Zr6Re6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3538]
_cell_length_b [3.2264]
_cell_length_c [6.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrRe]
_chemical_formula_sum '[Zr6 Re6]'
_cell_volume [217.8707]
_cell_formula_units_Z [6]
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  0.1684  0.0000  0.8090  1
  Zr  Zr1  2  0.0000  0.5000  0.0000  1
  Re  Re2  4  0.1647  0.0000  0.3540  1
  Re  Re3  2  0.0000  0.5000  0.5000  1
]