data_ScFeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   143.08
_cell_angle_beta   128.83
_cell_angle_gamma   64.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeCo2
_chemical_formula_sum   'Sc1 Fe1 Co2'
_cell_volume   53.31
_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  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.11  1.0
  Co  Co0  1  0.0  0.1  0.94  1.0
  Co  Co1  1  0.54  0.0  0.17  1.0

data_ScFeCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.2
_cell_length_c   4.87
_cell_angle_alpha   115.58
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeCo2
_chemical_formula_sum   'Sc1 Fe1 Co2'
_cell_volume   53.31
_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  0.0  1.0
  Fe  Fe1  1  0.89  0.89  0.89  1.0
  Co  Co2  1  0.06  0.16  0.16  1.0
  Co  Co3  1  0.37  0.83  0.37  1.0

Sc Fe Co Co