data_[Ta4Ti6Nb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.2510]
_cell_length_b [8.6102]
_cell_length_c [9.0244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta2(TiNb2)3]
_chemical_formula_sum '[Ta4 Ti6 Nb12]'
_cell_volume [408.0095]
_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
[
  Ta  Ta0  4  0.2477  0.0000  0.5000  1
  Ti  Ti1  4  0.0000  0.5000  0.2762  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
  Nb  Nb3  8  0.0000  0.1840  0.2132  1
  Nb  Nb4  4  0.0000  0.3005  0.5000  1
]