data_NbTc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   4.41
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   98.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc2Ni
_chemical_formula_sum   'Nb1 Tc2 Ni1'
_cell_volume   58.64
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.96  0.0  0.51  1.0
  Tc  Tc2  1  0.79  0.21  0.21  1.0
  Tc  Tc3  1  0.13  0.21  0.81  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_NbTc2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.41
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   98.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc2Ni
_chemical_formula_sum   'Nb1 Tc2 Ni1'
_cell_volume   58.64
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.96  0.0  0.51  1.0
  Tc  Tc1  1  0.13  0.21  0.81  1.0
  Tc  Tc2  1  0.79  0.21  0.21  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Nb Tc Tc Ni