data_TlOs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.62
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   91.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlOs2Br
_chemical_formula_sum   'Tl1 Os2 Br1'
_cell_volume   76.12
_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  0.44  0.0  0.71  1.0
  Os  Os1  1  0.1  0.31  0.36  1.0
  Os  Os2  1  0.78  0.31  0.06  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlOs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.62
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   91.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlOs2Br
_chemical_formula_sum   'Tl1 Os2 Br1'
_cell_volume   76.12
_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  0.44  0.0  0.71  1.0
  Os  Os1  1  0.1  0.31  0.36  1.0
  Os  Os2  1  0.78  0.31  0.06  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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