data_[Zr6Sb3W3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sb  2.0500  1.4500  0.8300
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3113]
_cell_length_b [3.3113]
_cell_length_c [27.3763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr2SbW]
_chemical_formula_sum '[Zr6 Sb3 W3]'
_cell_volume [259.9611]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.7516  1
  Zr  Zr1  3  0.0000  0.0000  0.9927  1
  Sb  Sb2  3  0.0000  0.0000  0.5079  1
  W  W3  3  0.0000  0.0000  0.2478  1
]