data_Te2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.23
_cell_length_b   4.16
_cell_length_c   13.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2I
_chemical_formula_sum   'Te16 I8'
_cell_volume   944.1
_cell_formula_units_Z   8
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
  Te  Te8  1  0.16  0.04  0.26  1.0
  Te  Te9  1  0.37  0.04  0.77  1.0
  Te  Te10  1  0.25  0.04  0.22  1.0
  Te  Te11  1  0.04  0.04  0.73  1.0
  Te  Te12  1  0.78  0.04  0.18  1.0
  Te  Te13  1  0.74  0.04  0.79  1.0
  Te  Te14  1  0.63  0.04  0.18  1.0
  Te  Te15  1  0.67  0.04  0.79  1.0
  Te  Te16  1  0.57  0.12  0.19  1.0
  Te  Te17  1  0.61  0.12  0.8  1.0
  Te  Te18  1  0.49  0.12  0.19  1.0
  Te  Te19  1  0.45  0.12  0.8  1.0
  Te  Te20  1  0.19  0.12  0.25  1.0
  Te  Te21  1  0.98  0.12  0.76  1.0
  Te  Te22  1  0.86  0.12  0.21  1.0
  Te  Te23  1  0.07  0.12  0.71  1.0
  I  I0  1  0.22  0.04  0.47  1.0
  I  I1  1  0.54  0.04  0.02  1.0
  I  I2  1  0.65  0.04  0.94  1.0
  I  I3  1  0.34  0.04  0.5  1.0
  I  I4  1  0.89  0.12  0.48  1.0
  I  I5  1  0.58  0.12  0.03  1.0
  I  I6  1  0.7  0.12  0.95  1.0
  I  I7  1  0.01  0.12  0.51  1.0

data_Te2I
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.16
_cell_length_b   13.98
_cell_length_c   16.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Te2I
_chemical_formula_sum   'Te16 I8'
_cell_volume   944.1
_cell_formula_units_Z   8
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
  Te  Te0  2  0.04  0.23  0.96  1.0
  Te  Te1  2  0.04  0.27  0.86  1.0
  Te  Te2  2  0.04  0.31  0.49  1.0
  Te  Te3  2  0.04  0.31  0.33  1.0
  Te  Te4  2  0.04  0.7  0.45  1.0
  Te  Te5  2  0.04  0.7  0.37  1.0
  Te  Te6  2  0.04  0.72  0.75  1.0
  Te  Te7  2  0.04  0.76  0.07  1.0
  I  I8  2  0.04  0.02  0.89  1.0
  I  I9  2  0.04  0.47  0.58  1.0
  I  I10  2  0.04  0.55  0.46  1.0
  I  I11  2  0.04  0.99  0.78  1.0

Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te I I I I I I I I