data_LaSmI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   7.82
_cell_angle_alpha   111.72
_cell_angle_beta   111.72
_cell_angle_gamma   109.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSmI4
_chemical_formula_sum   'La2 Sm2 I8'
_cell_volume   450.48
_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
  La  La0  1  0.88  0.8  0.49  1.0
  La  La1  1  0.36  0.2  0.48  1.0
  Sm  Sm2  1  0.36  0.41  0.48  1.0
  Sm  Sm3  1  0.88  0.59  0.49  1.0
  I  I4  1  0.01  0.74  0.58  1.0
  I  I5  1  0.63  0.12  0.52  1.0
  I  I6  1  0.61  0.88  0.45  1.0
  I  I7  1  0.74  0.74  0.4  1.0
  I  I8  1  0.49  0.26  0.57  1.0
  I  I9  1  0.13  0.12  0.46  1.0
  I  I10  1  0.11  0.88  0.51  1.0
  I  I11  1  0.22  0.26  0.39  1.0

data_LaSmI4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.82
_cell_length_b   7.94
_cell_length_c   8.96
_cell_angle_alpha   112.21
_cell_angle_beta   111.72
_cell_angle_gamma   98.6
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaSmI4
_chemical_formula_sum   'La2 Sm2 I8'
_cell_volume   450.48
_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
  La  La0  2  0.2  0.2  0.96  1.0
  Sm  Sm1  2  0.42  0.41  0.17  1.0
  I  I2  2  0.08  0.12  0.61  1.0
  I  I3  2  0.14  0.12  0.11  1.0
  I  I4  2  0.17  0.26  0.88  1.0
  I  I5  2  0.35  0.26  0.15  1.0

La La Sm Sm I I I I I I I I