data_Re2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.46
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2GeBr
_chemical_formula_sum   'Re2 Ge1 Br1'
_cell_volume   66.86
_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
  Re  Re2  1  0.0  0.23  0.61  1.0
  Re  Re3  1  0.44  0.23  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.44  0.0  0.61  1.0

data_Re2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.46
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2GeBr
_chemical_formula_sum   'Re2 Ge1 Br1'
_cell_volume   66.86
_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
  Re  Re0  1  0.0  0.23  0.61  1.0
  Re  Re1  1  0.44  0.23  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.44  0.0  0.61  1.0

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