data_[Ti1V1Cr2O6]
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
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0767]
_cell_length_b [5.1881]
_cell_length_c [5.4566]
_cell_angle_alpha [116.8892]
_cell_angle_beta [90.4552]
_cell_angle_gamma [117.9628]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiVCr2O6]
_chemical_formula_sum '[Ti1 V1 Cr2 O6]'
_cell_volume [108.7109]
_cell_formula_units_Z [1]
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  0.2917  0.5916  0.9226  1.0
  V  V1  1  0.8195  0.6296  0.4573  1.0
  Cr  Cr2  1  0.0298  0.0502  0.0704  1.0
  Cr  Cr3  1  0.5090  0.0255  0.5346  1.0
  O  O4  1  0.1169  0.8161  0.2462  1.0
  O  O5  1  0.2238  0.8229  0.7541  1.0
  O  O6  1  0.4619  0.5800  0.2527  1.0
  O  O7  1  0.5588  0.4907  0.7247  1.0
  O  O8  1  0.7226  0.1630  0.2682  1.0
  O  O9  1  0.9275  0.1537  0.7541  1.0
]