data_Sc(FeSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   8.09
_cell_angle_alpha   109.84
_cell_angle_beta   109.84
_cell_angle_gamma   45.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(FeSi)2
_chemical_formula_sum   'Sc2 Fe4 Si4'
_cell_volume   133.47
_cell_formula_units_Z   2
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  Sc4  1  0.22  0.0  0.95  1.0
  Sc  Sc5  1  0.02  0.0  0.57  1.0
  Fe  Fe0  1  0.47  0.0  0.06  1.0
  Fe  Fe1  1  0.77  0.0  0.46  1.0
  Fe  Fe2  1  0.55  0.0  0.91  1.0
  Fe  Fe3  1  0.69  0.0  0.61  1.0
  Si  Si6  1  0.88  0.0  0.06  1.0
  Si  Si7  1  0.36  0.0  0.46  1.0
  Si  Si8  1  0.39  0.0  0.88  1.0
  Si  Si9  1  0.85  0.0  0.64  1.0

data_Sc(FeSi)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.85
_cell_length_b   4.99
_cell_length_c   7.93
_cell_angle_alpha   73.53
_cell_angle_beta   75.94
_cell_angle_gamma   67.31
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc(FeSi)2
_chemical_formula_sum   'Sc2 Fe4 Si4'
_cell_volume   133.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.09  0.31  1.0
  Fe  Fe1  2  0.0  0.05  0.8  1.0
  Fe  Fe2  2  0.0  0.28  0.65  1.0
  Si  Si3  2  0.0  0.15  0.62  1.0
  Si  Si4  2  0.0  0.46  0.8  1.0

Sc Sc Fe Fe Fe Fe Si Si Si Si
Sc Sc Fe Fe Fe Fe Si Si Si Si 0 8 o o o 0 2 o o + 1 3 - o o 1 9 - o o 2 8 o o - 2 4 o o - 2 6 o o o 3 5 o o o 3 9 o o o 3 7 o o o 4 8 o o o 4 6 o o + 5 9 o o o 5 7 o o o 