data_[Ti2Tc2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tc  1.9000  1.3500  0.7417
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2432]
_cell_length_b [4.2432]
_cell_length_c [5.2692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TiTcNi]
_chemical_formula_sum '[Ti2 Tc2 Ni2]'
_cell_volume [82.1607]
_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  1  0.0000  0.0000  0.8338  1
  Ti  Ti1  1  0.6667  0.3333  0.4745  1
  Tc  Tc2  1  0.3333  0.6667  0.6509  1
  Tc  Tc3  1  0.6667  0.3333  0.9848  1
  Ni  Ni4  1  0.0000  0.0000  0.3349  1
  Ni  Ni5  1  0.3333  0.6667  0.1592  1
]