data_[Cu6W12O42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  W  2.3600  1.3500  0.7667
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.8173]
_cell_length_b [9.3250]
_cell_length_c [10.6866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CuW2O7]
_chemical_formula_sum '[Cu6 W12 O42]'
_cell_volume [1175.8551]
_cell_formula_units_Z [6]
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
[
  Cu  Cu0  4  0.1951  0.0678  0.5879  1
  Cu  Cu1  2  0.5000  0.4303  0.2500  1
  W  W2  4  0.1590  0.2086  0.2908  1
  W  W3  4  0.1683  0.2479  0.8811  1
  W  W4  4  0.4684  0.2970  0.9614  1
  O  O5  4  0.0553  0.3608  0.9103  1
  O  O6  4  0.1504  0.0824  0.9682  1
  O  O7  4  0.1665  0.2086  0.7150  1
  O  O8  4  0.1967  0.2077  0.4578  1
  O  O9  4  0.2016  0.3743  0.2330  1
  O  O10  4  0.2384  0.0714  0.2128  1
  O  O11  4  0.3096  0.3344  0.9377  1
  O  O12  4  0.4533  0.4331  0.6220  1
  O  O13  4  0.4833  0.2864  0.3746  1
  O  O14  4  0.4978  0.1304  0.8975  1
  O  O15  2  0.0000  0.1800  0.2500  1
]