data_TlSiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSiBr2
_chemical_formula_sum   'Tl1 Si1 Br2'
_cell_volume   118.07
_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  0.86  0.86  0.51  1.0
  Si  Si2  1  0.0  0.0  0.79  1.0
  Br  Br0  1  0.0  0.0  0.23  1.0
  Br  Br1  1  0.86  0.86  0.83  1.0

data_TlSiBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSiBr2
_chemical_formula_sum   'Tl2 Si2 Br4'
_cell_volume   236.14
_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  0.36  0.5  0.51  1.0
  Si  Si1  2  0.0  0.0  0.79  1.0
  Br  Br2  2  0.0  0.0  0.23  1.0
  Br  Br3  2  0.36  0.5  0.83  1.0

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