data_GeRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   153.33
_cell_angle_beta   146.1
_cell_angle_gamma   43.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRuBr2
_chemical_formula_sum   'Ge1 Ru1 Br2'
_cell_volume   94.43
_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  Ge2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.71  1.0
  Br  Br0  1  0.67  0.0  0.66  1.0
  Br  Br1  1  0.0  0.11  0.05  1.0

data_GeRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.22
_cell_length_c   7.23
_cell_angle_alpha   106.95
_cell_angle_beta   103.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRuBr2
_chemical_formula_sum   'Ge1 Ru1 Br2'
_cell_volume   94.43
_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  Ge0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.29  0.29  0.29  1.0
  Br  Br2  1  0.0  0.34  0.0  1.0
  Br  Br3  1  0.95  0.06  0.06  1.0

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