data_[Ca4W4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  W  2.3600  1.3500  0.7667
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5586]
_cell_length_b [5.7692]
_cell_length_c [7.9604]
_cell_angle_alpha [89.4774]
_cell_angle_beta [89.5820]
_cell_angle_gamma [89.5215]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaWO3]
_chemical_formula_sum '[Ca4 W4 O12]'
_cell_volume [255.2536]
_cell_formula_units_Z [4]
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  2  0.0142  0.9512  0.2554  1
  Ca  Ca1  2  0.4905  0.4515  0.2540  1
  W  W2  1  0.0000  0.5000  0.0000  1
  W  W3  1  0.0000  0.5000  0.5000  1
  W  W4  1  0.5000  0.0000  0.0000  1
  W  W5  1  0.5000  0.0000  0.5000  1
  O  O6  2  0.0966  0.4584  0.7502  1
  O  O7  2  0.1960  0.1901  0.4502  1
  O  O8  2  0.2023  0.2077  0.0553  1
  O  O9  2  0.3022  0.7101  0.0607  1
  O  O10  2  0.3031  0.6896  0.4513  1
  O  O11  2  0.3922  0.9505  0.7465  1
]