data_TlI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69
_cell_length_b   9.62
_cell_length_c   26.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlI3
_chemical_formula_sum   'Tl2 I6'
_cell_volume   2486.16
_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
  Tl  Tl0  1  0.36  0.5  0.06  1.0
  Tl  Tl1  1  0.86  0.0  0.06  1.0
  I  I2  1  0.14  0.78  0.06  1.0
  I  I3  1  0.64  0.72  0.06  1.0
  I  I4  1  0.36  1.0  0.06  1.0
  I  I5  1  0.86  0.5  0.06  1.0
  I  I6  1  0.58  0.22  0.06  1.0
  I  I7  1  0.08  0.28  0.06  1.0

Tl Tl I I I I I I 0 7 o o o 0 2 o o o 0 6 o o o 0 3 o o o 1 3 o - o 1 6 o o o 1 2 + - o 1 7 + o o 2 4 o o o 3 5 o o o 4 6 o + o 5 7 + o o 
data_TlI3
_symmetry_space_group_name_H-M   P4/mbm
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   26.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   127
_chemical_formula_structural   TlI3
_chemical_formula_sum   'Tl2 I6'
_cell_volume   2486.19
_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  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x+1/2, -y+1/2, -z'
  10  '-x+1/2, y+1/2, z'
  11  '-y+1/2, -x+1/2, -z'
  12  'y+1/2, x+1/2, z'
  13  '-x+1/2, y+1/2, -z'
  14  'x+1/2, -y+1/2, z'
  15  'y+1/2, x+1/2, -z'
  16  '-y+1/2, -x+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
  Tl  Tl0  2  0.0  0.0  0.0  1.0
  I  I1  4  0.22  0.28  0.0  1.0
  I  I2  2  0.0  0.5  0.0  1.0
