data_YI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   25.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YI3
_chemical_formula_sum   'Y2 I6'
_cell_volume   1254.69
_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
  Y  Y0  1  0.0  0.0  0.15  1.0
  Y  Y1  1  0.67  0.33  0.15  1.0
  I  I2  1  0.68  0.01  0.08  1.0
  I  I3  1  0.33  0.32  0.08  1.0
  I  I4  1  0.99  0.67  0.08  1.0
  I  I5  1  0.33  0.01  0.22  1.0
  I  I6  1  0.68  0.67  0.22  1.0
  I  I7  1  0.99  0.32  0.22  1.0

Y Y I I I I I I 0 6 - - o 0 2 - o o 0 7 - o o 0 4 - - o 0 3 o o o 0 5 o o o 1 3 o o o 1 5 o o o 1 6 o o o 1 2 o o o 1 7 o o o 1 4 o o o 
data_YI3
_symmetry_space_group_name_H-M   P-31m
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   25.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   162
_chemical_formula_structural   YI3
_chemical_formula_sum   'Y2 I6'
_cell_volume   1254.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  '-y, -x, -z'
  8  'y, x, z'
  9  '-x+y, y, -z'
  10  'x-y, -y, z'
  11  'x, x-y, -z'
  12  '-x, -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
  Y  Y0  2  0.33  0.67  0.0  1.0
  I  I1  6  0.0  0.34  0.07  1.0
