data_Te2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   13.39
_cell_length_c   30.07
_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   'Te8 I4'
_cell_volume   1673.9
_cell_formula_units_Z   4
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  Te0  1  0.75  0.76  0.05  1.0
  Te  Te1  1  0.25  0.92  0.05  1.0
  Te  Te2  1  0.25  0.31  0.11  1.0
  Te  Te3  1  0.75  0.45  0.14  1.0
  Te  Te4  1  0.25  0.95  0.15  1.0
  Te  Te5  1  0.75  0.81  0.17  1.0
  Te  Te6  1  0.75  0.42  0.23  1.0
  Te  Te7  1  0.25  0.26  0.24  1.0
  I  I8  1  0.25  0.59  0.04  1.0
  I  I9  1  0.75  0.14  0.08  1.0
  I  I10  1  0.25  0.64  0.2  1.0
  I  I11  1  0.75  0.09  0.24  1.0

Te Te Te Te Te Te Te Te I I I I 0 8 o o o 0 8 + o o 0 1 o o o 0 1 + o o 1 4 o o o 1 9 o + o 1 9 - + o 2 9 - o o 2 9 o o o 2 3 - o o 2 3 o o o 3 6 o o o 3 10 + o o 3 10 o o o 4 5 - o o 4 5 o o o 4 9 o + o 4 9 - + o 5 10 o o o 5 10 + o o 6 7 o o o 6 7 + o o 6 10 + o o 6 10 o o o 7 11 - o o 7 11 o o o 
data_Te2I
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   4.16
_cell_length_b   30.07
_cell_length_c   13.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   31
_chemical_formula_structural   Te2I
_chemical_formula_sum   'Te8 I4'
_cell_volume   1673.9
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+1/2, -y, z+1/2'
  3  '-x, y, z'
  4  'x+1/2, -y, z+1/2'
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  0.0  0.4  0.26  1.0
  Te  Te1  2  0.0  0.49  0.95  1.0
  Te  Te2  2  0.0  0.53  0.31  1.0
  Te  Te3  2  0.0  0.59  0.92  1.0
  I  I4  2  0.0  0.44  0.64  1.0
  I  I5  2  0.0  0.6  0.59  1.0
