data_ScTiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   148.99
_cell_angle_beta   148.99
_cell_angle_gamma   44.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiNi
_chemical_formula_sum   'Sc1 Ti1 Ni1'
_cell_volume   51.2
_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
  Sc  Sc1  1  0.0  0.0  0.71  1.0
  Ti  Ti2  1  0.0  0.0  0.83  1.0
  Ni  Ni0  1  0.0  0.0  0.17  1.0

data_ScTiNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   112.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiNi
_chemical_formula_sum   'Sc2 Ti2 Ni2'
_cell_volume   102.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.29  1.0
  Ti  Ti1  2  0.0  0.0  0.17  1.0
  Ni  Ni2  2  0.0  0.0  0.83  1.0

Sc Ti Ni