data_SiGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   4.79
_cell_angle_alpha   112.01
_cell_angle_beta   112.01
_cell_angle_gamma   30.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Br
_chemical_formula_sum   'Si1 Ge2 Br1'
_cell_volume   84.95
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.02  0.0  0.89  1.0
  Ge  Ge2  1  0.08  0.0  0.53  1.0
  Br  Br0  1  0.05  0.0  0.21  1.0

data_SiGe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.79
_cell_length_c   6.19
_cell_angle_alpha   112.01
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Br
_chemical_formula_sum   'Si1 Ge2 Br1'
_cell_volume   84.95
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.53  0.08  1.0
  Ge  Ge2  1  0.0  0.89  0.02  1.0
  Br  Br3  1  0.0  0.21  0.05  1.0

Si Ge Ge Br