data_BeGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.17
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   96.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGeBr2
_chemical_formula_sum   'Be1 Ge1 Br2'
_cell_volume   113.96
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.38  0.0  0.08  1.0
  Br  Br1  1  0.51  0.58  0.51  1.0
  Br  Br2  1  0.79  0.58  0.66  1.0

data_BeGeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.54
_cell_length_c   10.24
_cell_angle_alpha   96.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGeBr2
_chemical_formula_sum   'Be1 Ge1 Br2'
_cell_volume   113.96
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.62  0.92  1.0
  Br  Br2  1  0.42  0.21  0.34  1.0
  Br  Br3  1  0.42  0.49  0.49  1.0

Be Ge Br Br