data_LaSiI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSiI
_chemical_formula_sum   'La2 Si2 I2'
_cell_volume   187.27
_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  0.0  0.0  0.07  1.0
  La  La1  1  0.0  0.0  0.09  1.0
  Si  Si2  1  0.0  0.43  0.08  1.0
  Si  Si3  1  0.11  0.22  0.08  1.0
  I  I4  1  0.0  0.43  0.9  1.0
  I  I5  1  0.11  0.22  0.27  1.0

data_LaSiI
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSiI
_chemical_formula_sum   'La2 Si2 I2'
_cell_volume   187.27
_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  0.0  0.0  0.07  1.0
  La  La1  1  0.0  0.0  0.09  1.0
  Si  Si2  1  0.0  0.43  0.08  1.0
  Si  Si3  1  0.11  0.22  0.08  1.0
  I  I4  1  0.0  0.43  0.9  1.0
  I  I5  1  0.11  0.22  0.27  1.0

La La Si Si I I
La La Si Si I I 0 1 o o o 0 3 o o o 0 5 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 4 o o - 2 5 o o o 3 4 o o - 3 5 o o o 