data_[Ti36B3Sb18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.3625]
_cell_length_b [11.3625]
_cell_length_c [10.1183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12BSb6]
_chemical_formula_sum '[Ti36 B3 Sb18]'
_cell_volume [1131.3202]
_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
[
  Ti  Ti0  18  0.0288  0.1628  0.3766  1
  Ti  Ti1  18  0.0716  0.1753  0.8715  1
  B  B2  3  0.0000  0.0000  0.0000  1
  Sb  Sb3  18  0.0321  0.4080  0.3017  1
]