data_[Ta4Ni4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0373]
_cell_length_b [3.1137]
_cell_length_c [8.1847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaNiB2]
_chemical_formula_sum '[Ta4 Ni4 B8]'
_cell_volume [153.8579]
_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
[
  Ta  Ta0  4  0.1328  0.2500  0.8676  1.0
  Ni  Ni1  4  0.0011  0.2500  0.3838  1.0
  B  B2  4  0.1721  0.2500  0.1679  1.0
  B  B3  4  0.2422  0.2500  0.5765  1.0
]