data_GeBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.39
_cell_angle_alpha   105.79
_cell_angle_beta   105.79
_cell_angle_gamma   111.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBi2Br
_chemical_formula_sum   'Ge1 Bi2 Br1'
_cell_volume   117.28
_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  Ge3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.56  0.36  0.92  1.0
  Bi  Bi1  1  0.56  0.64  0.92  1.0
  Br  Br2  1  0.23  0.0  0.0  1.0

data_GeBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   111.19
_cell_angle_beta   105.79
_cell_angle_gamma   105.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBi2Br
_chemical_formula_sum   'Ge1 Bi2 Br1'
_cell_volume   117.28
_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
  Bi  Bi1  1  0.92  0.56  0.36  1.0
  Bi  Bi2  1  0.92  0.56  0.64  1.0
  Br  Br3  1  0.0  0.23  0.0  1.0

Ge Bi Bi Br