data_Sc2TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiNi
_chemical_formula_sum   'Sc2 Ti1 Ni1'
_cell_volume   75.71
_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
  Sc  Sc1  1  0.0  0.0  0.47  1.0
  Sc  Sc2  1  0.14  0.0  0.67  1.0
  Ti  Ti3  1  0.0  0.0  0.56  1.0
  Ni  Ni0  1  0.14  0.0  0.16  1.0

data_Sc2TiNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiNi
_chemical_formula_sum   'Sc2 Ti1 Ni1'
_cell_volume   75.71
_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
  Sc  Sc0  1  0.0  0.0  0.47  1.0
  Sc  Sc1  1  0.14  0.0  0.67  1.0
  Ti  Ti2  1  0.0  0.0  0.56  1.0
  Ni  Ni3  1  0.14  0.0  0.16  1.0

Sc Sc Ti Ni
Sc Sc Ti Ni 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 3 3 o + o 3 3 + o o 