data_Ce2ScSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2ScSi2
_chemical_formula_sum   'Ce4 Sc2 Si4'
_cell_volume   230.4
_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
  Ce  Ce0  1  0.94  0.3  0.18  1.0
  Ce  Ce1  1  0.33  0.97  0.18  1.0
  Ce  Ce2  1  0.3  0.33  0.18  1.0
  Ce  Ce3  1  0.97  0.94  0.18  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.64  0.64  0.0  1.0
  Si  Si6  1  0.87  0.51  0.0  1.0
  Si  Si7  1  0.4  0.77  0.0  1.0
  Si  Si8  1  0.51  0.4  0.0  1.0
  Si  Si9  1  0.77  0.87  0.0  1.0

data_Ce2ScSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2ScSi2
_chemical_formula_sum   'Ce4 Sc2 Si4'
_cell_volume   230.4
_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
  Ce  Ce0  1  0.18  0.3  0.33  1.0
  Ce  Ce1  1  0.18  0.33  0.97  1.0
  Ce  Ce2  1  0.18  0.94  0.3  1.0
  Ce  Ce3  1  0.18  0.97  0.94  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.0  0.64  0.64  1.0
  Si  Si6  1  0.0  0.51  0.4  1.0
  Si  Si7  1  0.0  0.77  0.87  1.0
  Si  Si8  1  0.0  0.87  0.51  1.0
  Si  Si9  1  0.0  0.4  0.77  1.0

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