data_NbTcNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   3.74
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcNi2
_chemical_formula_sum   'Nb1 Tc1 Ni2'
_cell_volume   54.94
_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  0.0  0.0  0.25  1.0
  Tc  Tc3  1  0.33  0.87  0.59  1.0
  Ni  Ni1  1  0.33  0.87  0.11  1.0
  Ni  Ni2  1  0.0  0.0  0.36  1.0

data_NbTcNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.74
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcNi2
_chemical_formula_sum   'Nb1 Tc1 Ni2'
_cell_volume   54.94
_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  0.0  0.0  0.25  1.0
  Tc  Tc1  1  0.33  0.87  0.59  1.0
  Ni  Ni2  1  0.0  0.0  0.36  1.0
  Ni  Ni3  1  0.33  0.87  0.11  1.0

Nb Tc Ni Ni
Nb Tc Ni Ni 0 3 o o o 0 2 o - o 1 3 o + o 