data_ScFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   123.43
_cell_angle_beta   123.43
_cell_angle_gamma   84.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Bi
_chemical_formula_sum   'Sc1 Fe2 Bi1'
_cell_volume   67.27
_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  Fe1  1  0.0  0.21  0.73  1.0
  Fe  Fe2  1  0.21  0.0  0.73  1.0
  Bi  Bi0  1  0.0  0.0  0.46  1.0

data_ScFe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   132.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScFe2Bi
_chemical_formula_sum   'Sc2 Fe4 Bi2'
_cell_volume   134.54
_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
  Fe  Fe1  4  0.4  0.4  0.52  1.0
  Bi  Bi2  2  0.0  0.0  0.46  1.0

Sc Fe Fe Bi