data_NbCo2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   2.57
_cell_angle_alpha   101.98
_cell_angle_beta   101.98
_cell_angle_gamma   118.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2Ni
_chemical_formula_sum   'Nb1 Co2 Ni1'
_cell_volume   50.47
_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  0.53  0.0  0.0  1.0
  Co  Co0  1  0.75  0.12  0.18  1.0
  Co  Co1  1  0.75  0.88  0.18  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_NbCo2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.66
_cell_length_c   4.94
_cell_angle_alpha   116.32
_cell_angle_beta   101.98
_cell_angle_gamma   96.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2Ni
_chemical_formula_sum   'Nb1 Co2 Ni1'
_cell_volume   50.47
_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  0.53  1.0
  Co  Co1  1  0.06  0.88  0.63  1.0
  Co  Co2  1  0.29  0.12  0.87  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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