data_[V1Fe2Cu3O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0626]
_cell_length_b [3.0626]
_cell_length_c [17.3239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [VFe2(CuO2)3]
_chemical_formula_sum '[V1 Fe2 Cu3 O6]'
_cell_volume [140.7228]
_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  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  2  0.3333  0.6667  0.3333  1.0
  Cu  Cu2  2  0.3333  0.6667  0.8332  1.0
  Cu  Cu3  1  0.0000  0.0000  0.5000  1.0
  O  O4  2  0.0000  0.0000  0.3934  1.0
  O  O5  2  0.3333  0.6667  0.9396  1.0
  O  O6  2  0.3333  0.6667  0.7265  1.0
]