data_NbCo2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.45
_cell_angle_alpha   100.69
_cell_angle_beta   100.69
_cell_angle_gamma   34.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2Ni
_chemical_formula_sum   'Nb1 Co2 Ni1'
_cell_volume   50.29
_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  Nb2  1  0.87  0.0  0.2  1.0
  Co  Co0  1  0.01  0.0  0.03  1.0
  Co  Co1  1  0.18  0.0  0.98  1.0
  Ni  Ni3  1  0.56  0.0  0.34  1.0

data_NbCo2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.45
_cell_length_c   4.51
_cell_angle_alpha   100.69
_cell_angle_beta   107.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2Ni
_chemical_formula_sum   'Nb1 Co2 Ni1'
_cell_volume   50.29
_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  0.2  0.87  1.0
  Co  Co1  1  0.0  0.03  0.01  1.0
  Co  Co2  1  0.0  0.98  0.18  1.0
  Ni  Ni3  1  0.0  0.34  0.56  1.0

Nb Co Co Ni