data_Tl2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   32.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TeBr
_chemical_formula_sum   'Tl2 Te1 Br1'
_cell_volume   133.34
_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  0.8  0.0  0.59  1.0
  Tl  Tl3  1  0.0  0.0  0.69  1.0
  Te  Te1  1  0.8  0.0  0.2  1.0
  Br  Br0  1  0.0  0.0  0.4  1.0

data_Tl2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.6
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   106.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TeBr
_chemical_formula_sum   'Tl2 Te1 Br1'
_cell_volume   133.34
_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  0.31  0.0  0.31  1.0
  Tl  Tl1  1  0.41  0.8  0.41  1.0
  Te  Te2  1  0.8  0.8  0.8  1.0
  Br  Br3  1  0.6  0.0  0.6  1.0

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