data_[Ta2Ti16Nb4]
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 [C2/m]
_cell_length_a [7.1537]
_cell_length_b [13.1013]
_cell_length_c [4.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta(Ti4Nb)2]
_chemical_formula_sum '[Ta2 Ti16 Nb4]'
_cell_volume [391.2629]
_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  2  0.0000  0.0000  0.5000  1
  Ti  Ti1  8  0.2152  0.1116  0.1752  1
  Ti  Ti2  4  0.0000  0.2069  0.5000  1
  Ti  Ti3  4  0.0765  0.5000  0.2867  1
  Nb  Nb4  4  0.0000  0.3031  0.0000  1
]