data_[Ti4Nb12In8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4848]
_cell_length_b [11.3471]
_cell_length_c [9.0371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TiNb3In2]
_chemical_formula_sum '[Ti4 Nb12 In8]'
_cell_volume [459.8988]
_cell_formula_units_Z [4]
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  4  0.0000  0.3339  0.0000  1.0
  Nb  Nb1  8  0.0000  0.1723  0.2422  1.0
  Nb  Nb2  4  0.0000  0.5000  0.2410  1.0
  In  In3  4  0.0000  0.3345  0.5000  1.0
  In  In4  2  0.0000  0.0000  0.0000  1.0
  In  In5  2  0.0000  0.0000  0.5000  1.0
]