data_[Ba8V16Cu16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [I-42d]
_cell_length_a [12.7058]
_cell_length_b [12.7058]
_cell_length_c [8.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BaV2(CuO4)2]
_chemical_formula_sum '[Ba8 V16 Cu16 O64]'
_cell_volume [1309.3352]
_cell_formula_units_Z [8]
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
[
  Ba  Ba0  4  0.0000  0.0000  0.0000  1
  Ba  Ba1  4  0.0000  0.0000  0.5000  1
  V  V2  8  0.0578  0.7500  0.6250  1
  V  V3  8  0.0968  0.2500  0.1250  1
  Cu  Cu4  16  0.1586  0.6743  0.9943  1
  O  O5  16  0.0181  0.1625  0.2236  1
  O  O6  16  0.0203  0.1593  0.7300  1
  O  O7  16  0.1366  0.6792  0.7599  1
  O  O8  16  0.1717  0.1722  0.9828  1
]