data_[Cu4Ni8B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4989]
_cell_length_b [2.7615]
_cell_length_c [5.9135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuNi2B]
_chemical_formula_sum '[Cu4 Ni8 B4]'
_cell_volume [154.8342]
_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
[
  Cu  Cu0  4  0.1319  0.5000  0.9677  1.0
  Ni  Ni1  4  0.0390  0.0000  0.2990  1.0
  Ni  Ni2  4  0.2315  0.0000  0.6659  1.0
  B  B3  4  0.0936  0.5000  0.5535  1.0
]