data_[Ti8Ni8B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7421]
_cell_length_b [3.2102]
_cell_length_c [8.6249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiNiB2]
_chemical_formula_sum '[Ti8 Ni8 B16]'
_cell_volume [297.4269]
_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
[
  Ti  Ti0  4  0.0572  0.2500  0.7641  1
  Ti  Ti1  4  0.1923  0.7500  0.0279  1
  Ni  Ni2  4  0.0634  0.2500  0.4423  1
  Ni  Ni3  4  0.1954  0.7500  0.3279  1
  B  B4  4  0.0226  0.2500  0.0422  1
  B  B5  4  0.1123  0.2500  0.2081  1
  B  B6  4  0.1319  0.7500  0.5621  1
  B  B7  4  0.2228  0.7500  0.7264  1
]