data_[Cr12Re12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0892]
_cell_length_b [5.0892]
_cell_length_c [15.7607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrRe]
_chemical_formula_sum '[Cr12 Re12]'
_cell_volume [353.5126]
_cell_formula_units_Z [12]
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
[
  Cr  Cr0  4  0.0000  0.0000  0.0909  1
  Cr  Cr1  4  0.3333  0.6667  0.1268  1
  Cr  Cr2  4  0.3333  0.6667  0.6577  1
  Re  Re3  6  0.0000  0.5000  0.0000  1
  Re  Re4  6  0.1624  0.3248  0.2500  1
]