data_[Ti6Fe9Sb6]
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 [4.2080]
_cell_length_b [4.2080]
_cell_length_c [20.4177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti2Fe3Sb2]
_chemical_formula_sum '[Ti6 Fe9 Sb6]'
_cell_volume [313.1031]
_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  0.3720  1
  Ti  Ti1  3  0.0000  0.0000  0.8789  1
  Fe  Fe2  3  0.0000  0.0000  0.2474  1
  Fe  Fe3  3  0.0000  0.0000  0.4994  1
  Fe  Fe4  3  0.0000  0.0000  0.7538  1
  Sb  Sb5  3  0.0000  0.0000  0.1200  1
  Sb  Sb6  3  0.0000  0.0000  0.6286  1
]