data_TiNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   135.67
_cell_angle_beta   135.67
_cell_angle_gamma   64.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Ni
_chemical_formula_sum   'Ti1 Nb2 Ni1'
_cell_volume   64.4
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.93  0.0  0.16  1.0
  Nb  Nb1  1  0.0  0.0  0.33  1.0
  Ni  Ni2  1  0.0  0.93  0.16  1.0

data_TiNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   5.11
_cell_angle_alpha   112.16
_cell_angle_beta   112.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Ni
_chemical_formula_sum   'Ti1 Nb2 Ni1'
_cell_volume   64.4
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.67  0.0  0.67  1.0
  Nb  Nb2  1  0.84  0.0  0.77  1.0
  Ni  Ni3  1  0.77  0.93  0.77  1.0

Ti Nb Nb Ni