data_TlSbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSbBr
_chemical_formula_sum   'Tl1 Sb1 Br1'
_cell_volume   88.62
_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  0.13  0.74  1.0
  Sb  Sb1  1  0.71  0.57  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlSbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSbBr
_chemical_formula_sum   'Tl1 Sb1 Br1'
_cell_volume   88.62
_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  0.74  0.0  0.13  1.0
  Sb  Sb1  1  -0.0  0.71  0.57  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

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