data_[Ni3W36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1315]
_cell_length_b [5.1315]
_cell_length_c [27.7104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NiW12]
_chemical_formula_sum '[Ni3 W36]'
_cell_volume [631.9158]
_cell_formula_units_Z [3]
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
[
  Ni  Ni0  3  0.0000  0.0000  0.0000  1
  W  W1  18  0.0020  0.5010  0.4087  1
  W  W2  6  0.0000  0.0000  0.1663  1
  W  W3  6  0.0000  0.0000  0.3509  1
  W  W4  6  0.0000  0.0000  0.4550  1
]