data_GeMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   4.13
_cell_angle_alpha   103.16
_cell_angle_beta   103.16
_cell_angle_gamma   22.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoBr2
_chemical_formula_sum   'Ge1 Mo1 Br2'
_cell_volume   103.53
_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
  Mo  Mo3  1  0.49  0.0  0.01  1.0
  Br  Br0  1  0.3  0.0  0.48  1.0
  Br  Br1  1  0.68  0.0  0.54  1.0

data_GeMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.13
_cell_length_c   8.13
_cell_angle_alpha   103.16
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoBr2
_chemical_formula_sum   'Ge1 Mo1 Br2'
_cell_volume   103.53
_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
  Mo  Mo1  1  0.0  0.01  0.49  1.0
  Br  Br2  1  0.0  0.48  0.3  1.0
  Br  Br3  1  0.0  0.54  0.68  1.0

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