data_GeMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.5
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   112.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoBr2
_chemical_formula_sum   'Ge1 Mo1 Br2'
_cell_volume   96.84
_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  0.55  0.0  0.89  1.0
  Mo  Mo3  1  0.48  0.25  0.47  1.0
  Br  Br0  1  0.92  0.0  0.45  1.0
  Br  Br1  1  0.87  0.25  0.26  1.0

data_GeMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.5
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   112.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoBr2
_chemical_formula_sum   'Ge1 Mo1 Br2'
_cell_volume   96.84
_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  0.55  0.0  0.89  1.0
  Mo  Mo1  1  0.48  0.25  0.47  1.0
  Br  Br2  1  0.87  0.25  0.26  1.0
  Br  Br3  1  0.92  0.0  0.45  1.0

Ge Mo Br Br
Ge Mo Br Br 0 1 o o o 0 3 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 