data_[Cr16Ni16B16]
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 [Fddd]
_cell_length_a [4.2637]
_cell_length_b [7.3165]
_cell_length_c [14.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CrNiB]
_chemical_formula_sum '[Cr16 Ni16 B16]'
_cell_volume [439.1479]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.4161  1
  Ni  Ni1  16  0.0000  0.1650  0.0000  1
  B  B2  16  0.0000  0.0000  0.1252  1
]