data_ScCrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   2.64
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   113.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrFe2
_chemical_formula_sum   'Sc1 Cr1 Fe2'
_cell_volume   53.04
_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  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.62  0.0  0.0  1.0
  Fe  Fe1  1  0.91  0.99  0.26  1.0
  Fe  Fe2  1  0.91  0.01  0.26  1.0

data_ScCrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   113.98
_cell_angle_beta   99.54
_cell_angle_gamma   99.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrFe2
_chemical_formula_sum   'Sc1 Cr1 Fe2'
_cell_volume   53.04
_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  Sc0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  -0.0  0.62  0.0  1.0
  Fe  Fe2  1  0.26  0.91  0.01  1.0
  Fe  Fe3  1  0.26  0.91  0.99  1.0

Sc Cr Fe Fe