data_[Ba4Zr4W8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.0336]
_cell_length_b [5.0336]
_cell_length_c [19.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BaZrW2]
_chemical_formula_sum '[Ba4 Zr4 W8]'
_cell_volume [490.0688]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.0000  1
  Zr  Zr1  4  0.0000  0.0000  0.5000  1
  W  W2  8  0.0275  0.7500  0.6250  1
]