data_[Ti4V4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1507]
_cell_length_b [5.5521]
_cell_length_c [7.6217]
_cell_angle_alpha [83.9721]
_cell_angle_beta [89.7840]
_cell_angle_gamma [89.8875]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiVO3]
_chemical_formula_sum '[Ti4 V4 O12]'
_cell_volume [216.7495]
_cell_formula_units_Z [4]
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  1  0.4959  0.1887  0.3495  1.0
  Ti  Ti1  1  0.5011  0.7974  0.1454  1.0
  Ti  Ti2  1  0.5033  0.2049  0.8565  1.0
  Ti  Ti3  1  0.9993  0.3039  0.6466  1.0
  V  V4  1  0.0006  0.3027  0.1551  1.0
  V  V5  1  0.4989  0.8081  0.6477  1.0
  V  V6  1  0.9997  0.6949  0.3496  1.0
  V  V7  1  0.9998  0.6981  0.8478  1.0
  O  O8  1  0.1471  0.6415  0.5922  1.0
  O  O9  1  0.1704  0.3398  0.8967  1.0
  O  O10  1  0.2017  0.9929  0.2562  1.0
  O  O11  1  0.3219  0.4988  0.2488  1.0
  O  O12  1  0.3352  0.1604  0.5920  1.0
  O  O13  1  0.3632  0.8495  0.9124  1.0
  O  O14  1  0.6368  0.1579  0.0929  1.0
  O  O15  1  0.6563  0.8532  0.3943  1.0
  O  O16  1  0.6915  0.4837  0.7529  1.0
  O  O17  1  0.8075  0.0233  0.7470  1.0
  O  O18  1  0.8326  0.6609  0.1035  1.0
  O  O19  1  0.8372  0.3394  0.4131  1.0
]