data_TlAgI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   107.48
_cell_angle_beta   107.48
_cell_angle_gamma   113.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgI2
_chemical_formula_sum   'Tl2 Ag2 I4'
_cell_volume   254.12
_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  Tl6  1  0.0  0.0  0.9  1.0
  Tl  Tl7  1  0.0  0.0  0.69  1.0
  Ag  Ag0  1  0.09  0.0  0.9  1.0
  Ag  Ag1  1  0.0  0.09  0.9  1.0
  I  I2  1  0.52  0.61  0.0  1.0
  I  I3  1  0.58  0.48  0.79  1.0
  I  I4  1  0.52  0.58  0.79  1.0
  I  I5  1  0.58  0.52  0.0  1.0

data_TlAgI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   107.48
_cell_angle_beta   107.48
_cell_angle_gamma   113.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgI2
_chemical_formula_sum   'Tl2 Ag2 I4'
_cell_volume   254.12
_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  0.0  0.0  0.69  1.0
  Tl  Tl1  1  0.0  0.0  0.9  1.0
  Ag  Ag2  1  -0.0  0.09  0.9  1.0
  Ag  Ag3  1  0.09  0.0  0.9  1.0
  I  I4  1  0.52  0.58  0.79  1.0
  I  I5  1  0.52  0.61  0.0  1.0
  I  I6  1  0.58  0.52  0.0  1.0
  I  I7  1  0.58  0.48  0.79  1.0

Tl Tl Ag Ag I I I I
Tl Tl Ag Ag I I I I 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 4 7 o o o 5 6 o o o 