data_Sc2FeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   4.07
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeSi2
_chemical_formula_sum   'Sc4 Fe2 Si4'
_cell_volume   181.24
_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  Sc2  1  0.0  0.0  0.84  1.0
  Sc  Sc3  1  0.92  0.0  0.84  1.0
  Sc  Sc4  1  0.96  0.03  0.63  1.0
  Sc  Sc5  1  0.88  0.03  0.06  1.0
  Fe  Fe0  1  0.96  0.0  0.66  1.0
  Fe  Fe1  1  0.88  0.0  0.02  1.0
  Si  Si6  1  0.0  0.0  0.0  1.0
  Si  Si7  1  0.92  0.0  0.0  1.0
  Si  Si8  1  0.96  0.03  0.42  1.0
  Si  Si9  1  0.88  0.03  0.26  1.0

data_Sc2FeSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   5.68
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeSi2
_chemical_formula_sum   'Sc4 Fe2 Si4'
_cell_volume   181.24
_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  Sc0  1  0.0  0.84  0.0  1.0
  Sc  Sc1  1  0.0  0.84  0.92  1.0
  Sc  Sc2  1  0.03  0.06  0.88  1.0
  Sc  Sc3  1  0.03  0.63  0.96  1.0
  Fe  Fe4  1  0.0  0.02  0.88  1.0
  Fe  Fe5  1  0.0  0.66  0.96  1.0
  Si  Si6  1  0.0  0.0  0.0  1.0
  Si  Si7  1  0.0  0.0  0.92  1.0
  Si  Si8  1  0.03  0.26  0.88  1.0
  Si  Si9  1  0.03  0.42  0.96  1.0

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