data_[Ca20W12]
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
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [12.3660]
_cell_length_b [12.3660]
_cell_length_c [5.8033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ca5W3]
_chemical_formula_sum '[Ca20 W12]'
_cell_volume [887.4248]
_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  8  0.0796  0.7822  0.0000  1
  Ca  Ca1  8  0.0821  0.2272  0.5000  1
  Ca  Ca2  4  0.0000  0.5000  0.2500  1
  W  W3  8  0.1643  0.3299  0.0000  1
  W  W4  4  0.0000  0.0000  0.3042  1
]