data_[Ti2Nb12In6]
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 [C2/m]
_cell_length_a [10.2486]
_cell_length_b [5.3273]
_cell_length_c [7.4756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(Nb2In)3]
_chemical_formula_sum '[Ti2 Nb12 In6]'
_cell_volume [391.6922]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Nb  Nb1  8  0.1619  0.2524  0.3135  1
  Nb  Nb2  4  0.1620  0.5000  0.9291  1
  In  In3  4  0.0964  0.0000  0.6819  1
  In  In4  2  0.0000  0.0000  0.0000  1
]