data_[Ti12V42]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1831]
_cell_length_b [5.1831]
_cell_length_c [35.0571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti2V7]
_chemical_formula_sum '[Ti12 V42]'
_cell_volume [815.6261]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0594  1
  Ti  Ti1  6  0.0000  0.0000  0.8470  1
  V  V2  18  0.0033  0.5016  0.8887  1
  V  V3  9  0.0000  0.5000  0.0000  1
  V  V4  6  0.0000  0.0000  0.3883  1
  V  V5  6  0.0000  0.0000  0.7221  1
  V  V6  3  -0.0000  -0.0000  0.5000  1
]