data_[Zr4Al4W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0579]
_cell_length_b [4.3259]
_cell_length_c [12.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrAlW]
_chemical_formula_sum '[Zr4 Al4 W4]'
_cell_volume [217.6035]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.7404  1
  Zr  Zr1  2  0.5000  0.0000  0.5636  1
  Al  Al2  2  0.0000  0.0000  0.0689  1
  Al  Al3  2  0.5000  0.0000  0.9061  1
  W  W4  2  0.0000  0.0000  0.4055  1
  W  W5  2  0.5000  0.0000  0.2652  1
]