data_CeSmI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   7.63
_cell_angle_alpha   110.71
_cell_angle_beta   110.71
_cell_angle_gamma   110.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSmI4
_chemical_formula_sum   'Ce2 Sm2 I8'
_cell_volume   440.65
_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  0.52  0.93  0.5  1.0
  Ce  Ce1  1  0.88  0.07  0.5  1.0
  Sm  Sm2  1  0.88  0.33  0.5  1.0
  Sm  Sm3  1  0.52  0.67  0.5  1.0
  I  I4  1  0.68  0.87  0.51  1.0
  I  I5  1  0.08  0.87  0.49  1.0
  I  I6  1  0.91  0.33  0.55  1.0
  I  I7  1  0.55  0.67  0.55  1.0
  I  I8  1  0.85  0.33  0.45  1.0
  I  I9  1  0.32  0.13  0.51  1.0
  I  I10  1  0.49  0.67  0.45  1.0
  I  I11  1  0.72  0.13  0.49  1.0

data_CeSmI4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.63
_cell_length_b   8.07
_cell_length_c   8.85
_cell_angle_alpha   112.49
_cell_angle_beta   110.71
_cell_angle_gamma   99.78
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeSmI4
_chemical_formula_sum   'Ce2 Sm2 I8'
_cell_volume   440.65
_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
  Ce  Ce0  2  0.07  0.07  0.39  1.0
  Sm  Sm1  2  0.33  0.33  0.65  1.0
  I  I2  2  0.12  0.13  0.02  1.0
  I  I3  2  0.14  0.13  0.61  1.0
  I  I4  2  0.28  0.33  0.61  1.0
  I  I5  2  0.38  0.33  0.68  1.0

Ce Ce Sm Sm I I I I I I I I
Ce Ce Sm Sm I I I I I I I I 0 4 o o o 1 11 o o o 2 8 o o o 2 6 o o o 2 11 o o o 3 10 o o o 3 7 o o o 3 4 o o o 4 10 o o o 4 7 o o o 5 9 o + o 6 11 o o o 8 11 o o o 