data_GeWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   155.27
_cell_angle_beta   140.55
_cell_angle_gamma   47.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeWBr2
_chemical_formula_sum   'Ge1 W1 Br2'
_cell_volume   98.1
_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  0.77  1.0
  W  W3  1  0.0  0.42  0.45  1.0
  Br  Br0  1  0.0  0.0  0.07  1.0
  Br  Br1  1  0.54  0.0  0.03  1.0

data_GeWBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.85
_cell_length_c   7.18
_cell_angle_alpha   109.72
_cell_angle_beta   102.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeWBr2
_chemical_formula_sum   'Ge1 W1 Br2'
_cell_volume   98.1
_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  0.77  0.77  1.0
  W  W1  1  0.58  0.03  0.03  1.0
  Br  Br2  1  0.0  0.03  0.49  1.0
  Br  Br3  1  0.0  0.07  0.07  1.0

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