data_[Ta16Ni8B24]
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 [Fmmm]
_cell_length_a [6.5745]
_cell_length_b [6.6902]
_cell_length_c [11.3423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ta2NiB3]
_chemical_formula_sum '[Ta16 Ni8 B24]'
_cell_volume [498.8852]
_cell_formula_units_Z [8]
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  8  0.0000  0.2420  0.5000  1.0
  Ta  Ta1  8  0.2500  0.2500  0.2500  1.0
  Ni  Ni2  8  0.0000  0.0000  0.1672  1.0
  B  B3  16  0.2361  0.0000  0.4207  1.0
  B  B4  8  0.0000  0.0000  0.3425  1.0
]