data_[Cr6Ni2B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.9547]
_cell_length_b [2.9960]
_cell_length_c [17.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cr3NiB6]
_chemical_formula_sum '[Cr6 Ni2 B12]'
_cell_volume [157.5965]
_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
[
  Cr  Cr0  2  0.0000  0.0000  0.0711  1.0
  Cr  Cr1  2  0.5000  0.0000  0.2035  1.0
  Cr  Cr2  2  0.5000  0.0000  0.9280  1.0
  Ni  Ni3  2  0.0000  0.0000  0.7975  1.0
  B  B4  2  0.0000  0.0000  0.3789  1.0
  B  B5  2  0.0000  0.0000  0.4753  1.0
  B  B6  2  0.0000  0.0000  0.6752  1.0
  B  B7  2  0.5000  0.0000  0.3256  1.0
  B  B8  2  0.5000  0.0000  0.5238  1.0
  B  B9  2  0.5000  0.0000  0.6211  1.0
]