data_[Al1V4Cu3O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  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 [P1]
_cell_length_a [6.3486]
_cell_length_b [6.4159]
_cell_length_c [6.5377]
_cell_angle_alpha [109.9797]
_cell_angle_beta [109.1533]
_cell_angle_gamma [107.9447]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlV4(CuO4)3]
_chemical_formula_sum '[Al1 V4 Cu3 O12]'
_cell_volume [208.2549]
_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
[
  Al  Al0  1  0.1144  0.1759  0.1618  1
  V  V1  1  0.4883  0.9838  0.9883  1
  V  V2  1  0.5476  0.5416  0.5431  1
  V  V3  1  0.9914  0.9962  0.5020  1
  V  V4  1  0.9985  0.5048  0.9869  1
  Cu  Cu5  1  0.0003  0.4904  0.4950  1
  Cu  Cu6  1  0.4786  0.9919  0.4780  1
  Cu  Cu7  1  0.4912  0.4908  0.9955  1
  O  O8  1  0.1067  0.8151  0.2960  1
  O  O9  1  0.1767  0.6775  0.8646  1
  O  O10  1  0.1887  0.3039  0.4843  1
  O  O11  1  0.2982  0.1190  0.8094  1
  O  O12  1  0.3022  0.4699  0.1816  1
  O  O13  1  0.4268  0.1652  0.2740  1
  O  O14  1  0.5064  0.8059  0.6715  1
  O  O15  1  0.6805  0.5089  0.8085  1
  O  O16  1  0.6841  0.8624  0.1813  1
  O  O17  1  0.8142  0.6754  0.5077  1
  O  O18  1  0.8472  0.2547  0.1030  1
  O  O19  1  0.8580  0.1666  0.6674  1
]