data_[Ta6Ti9Ni6]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4375]
_cell_length_b [4.4375]
_cell_length_c [18.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ta2Ti3Ni2]
_chemical_formula_sum '[Ta6 Ti9 Ni6]'
_cell_volume [319.5927]
_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
[
  Ta  Ta0  3  0.0000  0.0000  0.2322  1
  Ta  Ta1  3  0.0000  0.0000  0.8107  1
  Ti  Ti2  3  0.0000  0.0000  0.0831  1
  Ti  Ti3  3  0.0000  0.0000  0.3814  1
  Ti  Ti4  3  0.0000  0.0000  0.6536  1
  Ni  Ni5  3  0.0000  0.0000  0.5100  1
  Ni  Ni6  3  0.0000  0.0000  0.9540  1
]