data_GeBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   137.99
_cell_angle_beta   137.99
_cell_angle_gamma   60.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBr2Cl
_chemical_formula_sum   'Ge1 Br2 Cl1'
_cell_volume   96.54
_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
  Ge  Ge3  1  0.0  0.0  0.19  1.0
  Br  Br0  1  0.0  0.16  0.59  1.0
  Br  Br1  1  0.16  0.0  0.59  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_GeBr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   120.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeBr2Cl
_chemical_formula_sum   'Ge2 Br4 Cl2'
_cell_volume   193.08
_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
  Ge  Ge0  2  0.31  0.5  0.81  1.0
  Br  Br1  4  0.49  0.08  0.56  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ge Br Br Cl
Ge Br Br Cl 0 3 o o o 1 2 o o o 