data_[Ti96V40Tc24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [14.7279]
_cell_length_b [14.7279]
_cell_length_c [14.7279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ti12V5Tc3]
_chemical_formula_sum '[Ti96 V40 Tc24]'
_cell_volume [3194.6603]
_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  96  0.0146  0.0845  0.6432  1
  V  V1  24  0.0000  0.2500  0.3750  1
  V  V2  16  0.0000  0.0000  0.0000  1
  Tc  Tc3  24  0.0000  0.2500  0.1250  1
]