data_TlGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGe2Br
_chemical_formula_sum   'Tl1 Ge2 Br1'
_cell_volume   97.85
_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  0.67  0.67  0.0  1.0
  Ge  Ge1  1  0.0  0.67  0.71  1.0
  Ge  Ge2  1  0.67  0.0  0.71  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlGe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlGe2Br
_chemical_formula_sum   'Tl2 Ge4 Br2'
_cell_volume   195.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.17  0.5  0.0  1.0
  Ge  Ge1  4  0.34  0.34  0.71  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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