data_Al3Te3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   11.18
_cell_length_c   30.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Te3I
_chemical_formula_sum   'Al6 Te6 I2'
_cell_volume   1401.21
_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
  Al  Al0  1  0.25  0.16  0.26  1.0
  Al  Al1  1  0.75  0.45  0.29  1.0
  Al  Al2  1  0.25  0.68  0.35  1.0
  Al  Al3  1  0.75  0.32  0.36  1.0
  Al  Al4  1  0.25  0.55  0.42  1.0
  Al  Al5  1  0.75  0.84  0.44  1.0
  Te  Te6  1  0.75  0.28  0.22  1.0
  Te  Te7  1  0.25  0.6  0.26  1.0
  Te  Te8  1  0.25  0.17  0.35  1.0
  Te  Te9  1  0.75  0.83  0.35  1.0
  Te  Te10  1  0.75  0.4  0.44  1.0
  Te  Te11  1  0.25  0.72  0.48  1.0
  I  I12  1  0.25  0.95  0.24  1.0
  I  I13  1  0.75  0.05  0.47  1.0

Al Al Al Al Al Al Te Te Te Te Te Te I I 0 6 - o o 0 6 o o o 0 12 o - o 0 8 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 3 o o o 2 9 - o o 2 9 o o o 2 7 o o o 2 4 o o o 3 8 o o o 3 8 + o o 3 10 o o o 4 10 - o o 4 10 o o o 4 11 o o o 5 11 o o o 5 11 + o o 5 9 o o o 5 13 o + o 
data_Al3Te3I
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   11.18
_cell_length_b   4.13
_cell_length_c   30.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Al3Te3I
_chemical_formula_sum   'Al6 Te6 I2'
_cell_volume   1401.21
_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  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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
  Al  Al0  2  0.16  0.75  0.91  1.0
  Al  Al1  2  0.32  0.25  0.0  1.0
  Al  Al2  2  0.45  0.25  0.93  1.0
  Te  Te3  2  0.17  0.75  1.0  1.0
  Te  Te4  2  0.28  0.25  0.87  1.0
  Te  Te5  2  0.4  0.25  0.09  1.0
  I  I6  2  0.05  0.25  0.12  1.0

Al Al Al Al Al Al Te Te Te Te Te Te I I