data_Zn2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   142.73
_cell_angle_beta   142.73
_cell_angle_gamma   53.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GeBr
_chemical_formula_sum   'Zn2 Ge1 Br1'
_cell_volume   85.56
_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  Zn2  1  0.0  0.97  0.75  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.5  1.0
  Br  Br0  1  0.97  0.0  0.75  1.0

data_Zn2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   6.17
_cell_angle_alpha   108.63
_cell_angle_beta   108.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GeBr
_chemical_formula_sum   'Zn2 Ge1 Br1'
_cell_volume   85.56
_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  0.0  0.0  1.0
  Zn  Zn1  1  0.22  0.97  0.22  1.0
  Ge  Ge2  1  0.5  0.0  0.5  1.0
  Br  Br3  1  0.25  0.0  0.22  1.0

Zn Zn Ge Br