data_Tl2SbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   150.99
_cell_angle_beta   134.04
_cell_angle_gamma   55.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SbBr
_chemical_formula_sum   'Tl2 Sb1 Br1'
_cell_volume   123.01
_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  0.77  0.0  0.49  1.0
  Tl  Tl3  1  0.0  0.76  0.78  1.0
  Sb  Sb1  1  0.0  0.0  0.27  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tl2SbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.53
_cell_length_c   7.08
_cell_angle_alpha   112.98
_cell_angle_beta   104.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SbBr
_chemical_formula_sum   'Tl2 Sb1 Br1'
_cell_volume   123.01
_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  0.22  0.98  0.98  1.0
  Tl  Tl1  1  0.29  0.51  0.29  1.0
  Sb  Sb2  1  0.73  0.73  0.73  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Tl Tl Sb Br
Tl Tl Sb Br 0 1 + - o 0 2 + o o 0 3 + o + 1 3 o + + 1 2 o + + 2 3 o o o 