data_[Ti6V26]
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 [Amm2]
_cell_length_a [6.0802]
_cell_length_b [8.6291]
_cell_length_c [8.6244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti3V13]
_chemical_formula_sum '[Ti6 V26]'
_cell_volume [452.4872]
_cell_formula_units_Z [2]
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  0.2539  0.0000  0.0042  1.0
  Ti  Ti1  2  0.0000  0.0000  0.7400  1.0
  V  V2  8  0.2539  0.2456  0.2496  1.0
  V  V3  4  0.0000  0.2405  0.5013  1.0
  V  V4  4  0.2544  0.0000  0.4952  1.0
  V  V5  4  0.5000  0.2412  0.5003  1.0
  V  V6  2  0.0000  0.0000  0.2588  1.0
  V  V7  2  0.5000  0.0000  0.2596  1.0
  V  V8  2  0.5000  0.0000  0.7409  1.0
]