data_GeSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeSeBr2
_chemical_formula_sum   'Ge1 Se1 Br2'
_cell_volume   95.65
_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
  Se  Se3  1  0.39  0.39  0.0  1.0
  Br  Br0  1  0.39  0.0  0.1  1.0
  Br  Br1  1  0.0  0.39  0.1  1.0

data_GeSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeSeBr2
_chemical_formula_sum   'Ge2 Se2 Br4'
_cell_volume   191.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Se  Se1  2  0.39  0.0  0.0  1.0
  Br  Br2  4  0.19  0.19  0.1  1.0

Ge Se Br Br
Ge Se Br Br 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 