data_TlSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.41
_cell_length_c   4.41
_cell_angle_alpha   72.86
_cell_angle_beta   72.58
_cell_angle_gamma   34.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2Br
_chemical_formula_sum   'Tl1 Sb2 Br1'
_cell_volume   130.58
_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  Tl3  1  0.1  0.13  0.73  1.0
  Sb  Sb1  1  0.1  0.56  0.36  1.0
  Sb  Sb2  1  0.0  0.56  0.36  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlSb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   7.41
_cell_angle_alpha   107.14
_cell_angle_beta   107.14
_cell_angle_gamma   90.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2Br
_chemical_formula_sum   'Tl1 Sb2 Br1'
_cell_volume   130.58
_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  0.1  0.27  0.23  1.0
  Sb  Sb1  1  -0.0  0.64  0.56  1.0
  Sb  Sb2  1  0.1  0.64  0.67  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Tl Sb Sb Br