data_[Ti2V8Cu2O24]
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
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1234]
_cell_length_b [9.1214]
_cell_length_c [5.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiV4CuO12]
_chemical_formula_sum '[Ti2 V8 Cu2 O24]'
_cell_volume [507.5226]
_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  2  0.0000  0.9058  0.0000  1.0
  V  V1  4  0.2031  0.5900  0.9966  1.0
  V  V2  4  0.2075  0.4086  0.5069  1.0
  Cu  Cu3  2  0.0000  0.0943  0.5000  1.0
  O  O4  4  0.1080  0.9260  0.3590  1.0
  O  O5  4  0.1149  0.0771  0.9073  1.0
  O  O6  4  0.1342  0.7720  0.9787  1.0
  O  O7  4  0.1344  0.5082  0.7021  1.0
  O  O8  4  0.1484  0.4838  0.2041  1.0
  O  O9  4  0.1549  0.2343  0.4939  1.0
]