data_[Cr12B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5004]
_cell_length_b [2.9197]
_cell_length_c [11.6515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cr3B2]
_chemical_formula_sum '[Cr12 B8]'
_cell_volume [187.1189]
_cell_formula_units_Z [4]
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  0.0078  0.2500  0.8908  1
  Cr  Cr1  4  0.1303  0.2500  0.4367  1
  Cr  Cr2  4  0.1719  0.7500  0.7235  1
  B  B3  4  0.1113  0.7500  0.2964  1
  B  B4  4  0.2390  0.2500  0.0470  1
]