data_TaTe4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   8.06
_cell_length_c   8.92
_cell_angle_alpha   113.55
_cell_angle_beta   102.21
_cell_angle_gamma   100.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTe4I
_chemical_formula_sum   'Ta2 Te8 I2'
_cell_volume   415.29
_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
  Ta  Ta2  1  0.55  0.91  0.01  1.0
  Ta  Ta3  1  0.8  0.01  0.74  1.0
  Te  Te4  1  0.84  0.65  0.53  1.0
  Te  Te5  1  0.99  0.88  0.37  1.0
  Te  Te6  1  0.47  0.12  0.49  1.0
  Te  Te7  1  0.38  0.94  0.33  1.0
  Te  Te8  1  0.97  0.98  0.42  1.0
  Te  Te9  1  0.88  0.8  0.25  1.0
  Te  Te10  1  0.36  0.05  0.38  1.0
  Te  Te11  1  0.51  0.27  0.22  1.0
  I  I0  1  0.36  0.02  0.35  1.0
  I  I1  1  0.99  0.9  0.4  1.0

data_TaTe4I
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.77
_cell_length_b   8.06
_cell_length_c   8.92
_cell_angle_alpha   113.55
_cell_angle_beta   102.21
_cell_angle_gamma   100.96
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaTe4I
_chemical_formula_sum   'Ta2 Te8 I2'
_cell_volume   415.29
_cell_formula_units_Z   2
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
  Ta  Ta0  2  0.37  0.45  0.63  1.0
  Te  Te1  2  0.18  0.58  0.0  1.0
  Te  Te2  2  0.2  0.48  0.95  1.0
  Te  Te3  2  0.3  0.66  0.12  1.0
  Te  Te4  2  0.33  0.81  0.84  1.0
  I  I5  2  0.18  0.56  0.97  1.0

Ta Ta Te Te Te Te Te Te Te Te I I
Ta Ta Te Te Te Te Te Te Te Te I I 0 10 o + o 0 9 o + o 0 8 o + o 0 5 o o o 0 7 o o o 0 1 o + - 1 4 o o o 1 11 o - o 1 6 o - o 1 3 o - o 1 2 o - o 2 9 o o o 2 7 o o o 2 11 o o o 2 6 o o o 2 3 o o o 3 11 o o o 3 7 o o o 4 10 o o o 4 8 o o o 4 9 o o o 5 10 o + o 5 9 o + o 6 11 o o o 7 11 o o o 8 10 o o o 8 9 o o o 9 10 o o o 