data_BeGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   4.46
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   110.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGe2Br
_chemical_formula_sum   'Be1 Ge2 Br1'
_cell_volume   76.07
_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  Ge2  1  0.36  0.23  0.52  1.0
  Ge  Ge3  1  0.99  0.23  0.78  1.0
  Br  Br1  1  0.18  0.0  0.15  1.0

data_BeGe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.46
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   110.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGe2Br
_chemical_formula_sum   'Be1 Ge2 Br1'
_cell_volume   76.07
_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  0.36  0.23  0.52  1.0
  Ge  Ge2  1  0.99  0.23  0.78  1.0
  Br  Br3  1  0.18  0.0  0.15  1.0

Be Ge Ge Br