data_[Ca6Cu6W12O42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [10.5992]
_cell_length_b [9.1516]
_cell_length_c [11.1509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaCuW2O7]
_chemical_formula_sum '[Ca6 Cu6 W12 O42]'
_cell_volume [1077.0182]
_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
[
  Ca  Ca0  4  0.1545  0.4393  0.0722  1
  Ca  Ca1  2  0.5000  0.0632  0.7500  1
  Cu  Cu2  4  0.1915  0.0665  0.0894  1
  Cu  Cu3  2  0.5000  0.4444  0.7500  1
  W  W4  4  0.1549  0.2392  0.3738  1
  W  W5  4  0.1735  0.2079  0.7909  1
  W  W6  4  0.4810  0.2951  0.4632  1
  O  O7  4  0.0604  0.3941  0.4359  1
  O  O8  4  0.1351  0.0719  0.4577  1
  O  O9  4  0.1562  0.2320  0.2080  1
  O  O10  4  0.1956  0.3801  0.7157  1
  O  O11  4  0.2019  0.2326  0.9550  1
  O  O12  4  0.2771  0.0734  0.7192  1
  O  O13  4  0.3113  0.3523  0.4390  1
  O  O14  4  0.4219  0.4276  0.1093  1
  O  O15  4  0.4753  0.2747  0.8753  1
  O  O16  4  0.4922  0.1216  0.3925  1
  O  O17  2  0.0000  0.1523  0.7500  1
]