data_[Nb4Ni4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2431]
_cell_length_b [17.9819]
_cell_length_c [3.0653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbNiB3]
_chemical_formula_sum '[Nb4 Ni4 B12]'
_cell_volume [178.7615]
_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
[
  Nb  Nb0  4  0.0000  0.0773  0.2500  1.0
  Ni  Ni1  4  0.0000  0.2053  0.7500  1.0
  B  B2  4  0.0000  0.3236  0.7500  1.0
  B  B3  4  0.0000  0.3737  0.2500  1.0
  B  B4  4  0.0000  0.4766  0.2500  1.0
]