data_TiCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   2.57
_cell_angle_alpha   101.98
_cell_angle_beta   101.98
_cell_angle_gamma   120.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Ni
_chemical_formula_sum   'Ti1 Cu2 Ni1'
_cell_volume   51.01
_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
  Cu  Cu0  1  0.71  0.19  0.17  1.0
  Cu  Cu1  1  0.71  0.81  0.17  1.0
  Ni  Ni2  1  0.5  0.0  0.0  1.0

data_TiCu2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.56
_cell_length_c   5.04
_cell_angle_alpha   115.21
_cell_angle_beta   101.98
_cell_angle_gamma   96.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Ni
_chemical_formula_sum   'Ti1 Cu2 Ni1'
_cell_volume   51.01
_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
  Cu  Cu1  1  0.35  0.19  0.9  1.0
  Cu  Cu2  1  0.98  0.81  0.52  1.0
  Ni  Ni3  1  -0.0  0.0  0.5  1.0

Ti Cu Cu Ni