data_[Cu4P12W8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8002]
_cell_length_b [3.3048]
_cell_length_c [8.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuP3W2]
_chemical_formula_sum '[Cu4 P12 W8]'
_cell_volume [350.4826]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  2  0.0000  0.5000  0.0000  1.0
  P  P2  4  0.0202  0.0000  0.8055  1.0
  P  P3  4  0.1315  0.5000  0.5649  1.0
  P  P4  4  0.1874  0.5000  0.1584  1.0
  W  W5  4  0.1721  0.0000  0.3742  1.0
  W  W6  4  0.1747  0.5000  0.8682  1.0
]