data_Tl2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   142.56
_cell_angle_beta   142.56
_cell_angle_gamma   53.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TeBr
_chemical_formula_sum   'Tl2 Te1 Br1'
_cell_volume   131.34
_cell_formula_units_Z   1
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  Tl2  1  0.0  0.0  0.33  1.0
  Tl  Tl3  1  0.0  0.28  0.16  1.0
  Te  Te1  1  0.28  0.0  0.16  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tl2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   7.1
_cell_angle_alpha   108.72
_cell_angle_beta   108.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TeBr
_chemical_formula_sum   'Tl2 Te1 Br1'
_cell_volume   131.34
_cell_formula_units_Z   1
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  0.33  0.33  0.33  1.0
  Tl  Tl1  1  0.88  0.16  0.88  1.0
  Te  Te2  1  0.16  0.88  0.88  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Tl Tl Te Br
Tl Tl Te Br 0 3 o o o 1 3 o o o 2 3 o o o 