data_ScTi2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.52
_cell_angle_alpha   114.99
_cell_angle_beta   114.99
_cell_angle_gamma   34.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Co
_chemical_formula_sum   'Sc1 Ti2 Co1'
_cell_volume   65.65
_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  0.4  0.0  0.12  1.0
  Ti  Ti2  1  0.17  0.0  1.0  1.0
  Ti  Ti3  1  0.7  0.0  0.84  1.0
  Co  Co0  1  0.13  0.0  0.18  1.0

data_ScTi2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.52
_cell_length_c   5.33
_cell_angle_alpha   114.99
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Co
_chemical_formula_sum   'Sc1 Ti2 Co1'
_cell_volume   65.65
_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  0.12  0.4  1.0
  Ti  Ti1  1  0.0  0.84  0.7  1.0
  Ti  Ti2  1  0.0  1.0  0.17  1.0
  Co  Co3  1  0.0  0.18  0.13  1.0

Sc Ti Ti Co
Sc Ti Ti Co 0 1 o o - 0 2 o o - 1 3 o o + 1 2 - o o 2 3 + o + 