data_ZnGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   5.47
_cell_angle_alpha   108.13
_cell_angle_beta   108.13
_cell_angle_gamma   36.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGeBr2
_chemical_formula_sum   'Zn1 Ge1 Br2'
_cell_volume   123.37
_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
  Zn  Zn3  1  0.76  0.0  0.92  1.0
  Ge  Ge2  1  0.51  0.0  0.17  1.0
  Br  Br0  1  0.35  0.0  0.67  1.0
  Br  Br1  1  0.85  0.0  1.0  1.0

data_ZnGeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   5.47
_cell_length_c   6.36
_cell_angle_alpha   108.13
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGeBr2
_chemical_formula_sum   'Zn1 Ge1 Br2'
_cell_volume   123.37
_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
  Zn  Zn0  1  0.0  0.92  0.76  1.0
  Ge  Ge1  1  0.0  0.17  0.51  1.0
  Br  Br2  1  0.0  0.67  0.35  1.0
  Br  Br3  1  0.0  1.0  0.85  1.0

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