data_[Zr6Ti18Sb18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.3457]
_cell_length_b [7.3457]
_cell_length_c [21.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr(TiSb)3]
_chemical_formula_sum '[Zr6 Ti18 Sb18]'
_cell_volume [994.4841]
_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
[
  Zr  Zr0  6  0.0000  0.0000  0.3336  1
  Ti  Ti1  18  0.0022  0.6446  0.8729  1
  Sb  Sb2  18  0.0013  0.6968  0.0710  1
]