data_ScTiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   7.75
_cell_angle_alpha   22.21
_cell_angle_beta   22.21
_cell_angle_gamma   22.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiCo2
_chemical_formula_sum   'Sc1 Ti1 Co2'
_cell_volume   58.22
_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  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.33  1.0
  Co  Co0  1  0.0  0.0  0.54  1.0
  Co  Co1  1  0.0  0.0  0.11  1.0

data_ScTiCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.98
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   102.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiCo2
_chemical_formula_sum   'Sc2 Ti2 Co4'
_cell_volume   116.44
_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  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.67  1.0
  Co  Co2  2  -0.0  0.0  0.46  1.0
  Co  Co3  2  0.0  0.0  0.89  1.0

Sc Ti Co Co