data_[Ba6W6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.1620]
_cell_length_b [3.7982]
_cell_length_c [8.1526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaW]
_chemical_formula_sum '[Ba6 W6]'
_cell_volume [419.6709]
_cell_formula_units_Z [6]
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
[
  Ba  Ba0  2  0.0900  0.0000  0.0735  1
  Ba  Ba1  2  0.3355  0.0000  0.6669  1
  Ba  Ba2  2  0.3727  0.0000  0.2141  1
  W  W3  2  0.0650  0.0000  0.6104  1
  W  W4  2  0.1222  0.5000  0.4683  1
  W  W5  2  0.1813  0.5000  0.8002  1
]