data_Sc2TiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiCo
_chemical_formula_sum   'Sc2 Ti1 Co1'
_cell_volume   73.04
_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  0.2  0.0  0.24  1.0
  Sc  Sc2  1  0.2  0.0  0.15  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.7  1.0

data_Sc2TiCo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2TiCo
_chemical_formula_sum   'Sc2 Ti1 Co1'
_cell_volume   73.06
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.2  0.0  0.15  1.0
  Sc  Sc1  1  0.2  0.0  0.24  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.0  0.7  1.0

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