data_Sc2FeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   139.62
_cell_angle_beta   139.62
_cell_angle_gamma   58.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeCo
_chemical_formula_sum   'Sc2 Fe1 Co1'
_cell_volume   63.34
_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  0.84  0.33  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.66  1.0
  Co  Co0  1  0.84  0.0  0.33  1.0

data_Sc2FeCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.34
_cell_angle_alpha   110.19
_cell_angle_beta   110.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeCo
_chemical_formula_sum   'Sc2 Fe1 Co1'
_cell_volume   63.34
_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
  Sc  Sc1  1  0.51  0.84  0.51  1.0
  Fe  Fe2  1  0.34  0.0  0.34  1.0
  Co  Co3  1  0.67  0.0  0.51  1.0

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