data_Te6IrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   107.8
_cell_angle_beta   107.8
_cell_angle_gamma   107.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te6IrCl3
_chemical_formula_sum   'Te12 Ir2 Cl6'
_cell_volume   638.76
_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
  Te  Te0  1  0.42  0.12  0.27  1.0
  Te  Te1  1  0.49  0.27  0.27  1.0
  Te  Te2  1  0.09  0.61  0.27  1.0
  Te  Te3  1  0.91  0.22  0.93  1.0
  Te  Te4  1  0.96  0.97  0.93  1.0
  Te  Te5  1  0.13  0.82  0.93  1.0
  Te  Te6  1  0.58  0.88  0.69  1.0
  Te  Te7  1  0.51  0.73  0.69  1.0
  Te  Te8  1  0.91  0.39  0.69  1.0
  Te  Te9  1  0.09  0.78  0.03  1.0
  Te  Te10  1  0.04  0.03  0.03  1.0
  Te  Te11  1  0.87  0.18  0.03  1.0
  Ir  Ir12  1  0.0  0.0  0.49  1.0
  Ir  Ir13  1  0.0  0.0  0.47  1.0
  Cl  Cl14  1  0.46  0.3  0.81  1.0
  Cl  Cl15  1  0.5  0.91  0.81  1.0
  Cl  Cl16  1  0.04  0.79  0.81  1.0
  Cl  Cl17  1  0.5  0.09  0.15  1.0
  Cl  Cl18  1  0.96  0.21  0.15  1.0
  Cl  Cl19  1  0.54  0.7  0.15  1.0

data_Te6IrCl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   107.8
_cell_angle_beta   107.8
_cell_angle_gamma   107.8
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Te6IrCl3
_chemical_formula_sum   'Te12 Ir2 Cl6'
_cell_volume   638.76
_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
  Te  Te0  2  0.04  0.03  0.55  1.0
  Te  Te1  2  0.09  0.78  0.55  1.0
  Te  Te2  2  0.09  0.61  0.79  1.0
  Te  Te3  2  0.13  0.82  0.45  1.0
  Te  Te4  2  0.42  0.12  0.79  1.0
  Te  Te5  2  0.49  0.27  0.79  1.0
  Ir  Ir6  2  0.0  0.0  0.01  1.0
  Cl  Cl7  2  0.04  0.79  0.33  1.0
  Cl  Cl8  2  0.46  0.3  0.33  1.0
  Cl  Cl9  2  0.5  0.91  0.33  1.0

Te Te Te Te Te Te Te Te Te Te Te Te Ir Ir Cl Cl Cl Cl Cl Cl
Te Te Te Te Te Te Te Te Te Te Te Te Ir Ir Cl Cl Cl Cl Cl Cl 0 17 o o o 0 1 o o o 0 14 o o o 0 19 o - o 1 14 o o - 1 17 o o o 1 19 o o o 2 11 - o o 2 3 - o - 2 9 o o o 2 18 - o o 2 19 o o o 3 11 o o + 3 8 o o o 3 14 o o o 4 10 + + + 5 16 o o o 5 9 o o + 5 8 - o o 5 19 o o + 6 7 o o o 6 15 o o o 6 14 o + o 6 19 o o o 7 14 o o o 7 15 o o o 7 19 o o + 8 16 + o o 8 9 + o + 8 14 o o o 9 19 o o o 11 18 o o o 11 14 o o - 12 13 o o o 12 14 o o o 12 19 - - o 13 14 o o o 13 19 - - o 14 19 o o + 14 17 o o + 14 15 o - o 15 19 o o + 17 19 o - o 