data_[Ti15Fe12Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2709]
_cell_length_b [4.2709]
_cell_length_c [41.0346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti5(FeSb)4]
_chemical_formula_sum '[Ti15 Fe12 Sb12]'
_cell_volume [648.2166]
_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  3  0.0000  0.0000  0.1846  1.0
  Ti  Ti1  3  0.0000  0.0000  0.4374  1.0
  Ti  Ti2  3  0.0000  0.0000  0.6247  1.0
  Ti  Ti3  3  0.0000  0.0000  0.6927  1.0
  Ti  Ti4  3  0.0000  0.0000  0.9326  1.0
  Fe  Fe5  3  0.0000  0.0000  0.2530  1.0
  Fe  Fe6  3  0.0000  0.0000  0.4982  1.0
  Fe  Fe7  3  0.0000  0.0000  0.7489  1.0
  Fe  Fe8  3  0.0000  0.0000  0.9989  1.0
  Sb  Sb9  3  0.0000  0.0000  0.0645  1.0
  Sb  Sb10  3  0.0000  0.0000  0.3194  1.0
  Sb  Sb11  3  0.0000  0.0000  0.5583  1.0
  Sb  Sb12  3  0.0000  0.0000  0.8119  1.0
]