data_Sc2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   136.25
_cell_angle_beta   136.25
_cell_angle_gamma   63.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrFe
_chemical_formula_sum   'Sc2 Cr1 Fe1'
_cell_volume   70.18
_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
  Sc  Sc3  1  0.97  0.0  0.25  1.0
  Cr  Cr0  1  0.0  0.0  0.5  1.0
  Fe  Fe1  1  0.0  0.97  0.25  1.0

data_Sc2CrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.3
_cell_angle_alpha   111.88
_cell_angle_beta   111.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrFe
_chemical_formula_sum   'Sc2 Cr1 Fe1'
_cell_volume   70.18
_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  0.25  0.28  0.28  1.0
  Cr  Cr2  1  0.5  0.5  0.5  1.0
  Fe  Fe3  1  0.28  0.25  0.28  1.0

Sc Sc Cr Fe