data_TiCo2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.36
_cell_angle_alpha   101.74
_cell_angle_beta   101.74
_cell_angle_gamma   35.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Ni
_chemical_formula_sum   'Ti1 Co2 Ni1'
_cell_volume   48.2
_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
  Co  Co0  1  0.05  0.0  0.13  1.0
  Co  Co1  1  0.37  0.0  0.13  1.0
  Ni  Ni2  1  0.71  0.0  0.13  1.0

data_TiCo2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.36
_cell_length_c   4.39
_cell_angle_alpha   101.74
_cell_angle_beta   107.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Ni
_chemical_formula_sum   'Ti1 Co2 Ni1'
_cell_volume   48.2
_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
  Co  Co1  1  0.0  0.13  0.37  1.0
  Co  Co2  1  0.0  0.13  0.05  1.0
  Ni  Ni3  1  0.0  0.13  0.71  1.0

Ti Co Co Ni