data_[Cr1Re13B6]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.5059]
_cell_length_b [7.5059]
_cell_length_c [4.9267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CrRe13B6]
_chemical_formula_sum '[Cr1 Re13 B6]'
_cell_volume [240.3734]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5915  1.0
  Re  Re1  3  0.1194  0.2389  0.0483  1.0
  Re  Re2  3  0.2104  0.4207  0.5476  1.0
  Re  Re3  3  0.4195  0.2098  0.7492  1.0
  Re  Re4  3  0.5441  0.0882  0.2493  1.0
  Re  Re5  1  0.3333  0.6667  0.0909  1.0
  B  B6  3  0.0470  0.5235  0.8389  1.0
  B  B7  3  0.2818  0.1409  0.3471  1.0
]