data_[Ti4Tc4Ni4]
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 [C2/m]
_cell_length_a [5.2206]
_cell_length_b [5.1902]
_cell_length_c [6.3582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTcNi]
_chemical_formula_sum '[Ti4 Tc4 Ni4]'
_cell_volume [168.1492]
_cell_formula_units_Z [4]
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  4  0.1704  0.0000  0.7097  1
  Tc  Tc1  4  0.1632  0.5000  0.6857  1
  Ni  Ni2  4  0.0000  0.2512  0.0000  1
]