data_[V2Cu1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-1]
_cell_length_a [3.6774]
_cell_length_b [5.0593]
_cell_length_c [6.8323]
_cell_angle_alpha [79.7356]
_cell_angle_beta [85.5867]
_cell_angle_gamma [75.2501]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2CuO6]
_chemical_formula_sum '[V2 Cu1 O6]'
_cell_volume [120.8904]
_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
[
  V  V0  2  0.2125  0.5333  0.6824  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  O  O2  2  0.0908  0.8437  0.7610  1.0
  O  O3  2  0.2688  0.4893  0.3941  1.0
  O  O4  2  0.2733  0.2735  0.8812  1.0
]