data_[Cu12W4]
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
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4681]
_cell_length_b [4.4681]
_cell_length_c [10.7001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cu3W]
_chemical_formula_sum '[Cu12 W4]'
_cell_volume [213.6159]
_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  4  0.0000  0.0000  0.1251  1
  Cu  Cu1  4  0.0000  0.5000  0.0000  1
  Cu  Cu2  4  0.0000  0.5000  0.2500  1
  W  W3  4  0.0000  0.0000  0.3820  1
]