data_Be2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PbBr
_chemical_formula_sum   'Be2 Pb1 Br1'
_cell_volume   78.3
_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  0.65  0.65  0.42  1.0
  Be  Be1  1  0.65  0.65  0.74  1.0
  Pb  Pb3  1  0.0  0.0  0.58  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Be2PbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2PbBr
_chemical_formula_sum   'Be4 Pb2 Br2'
_cell_volume   156.59
_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
  Be  Be0  2  0.15  0.5  0.42  1.0
  Be  Be1  2  0.15  0.5  0.74  1.0
  Pb  Pb2  2  0.0  0.0  0.58  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Be Be Pb Br
Be Be Pb Br 0 2 + + o 0 1 o o o 0 3 + + o 1 2 + + o 1 3 + + + 1 3 + o + 1 3 o + + 2 3 o o + 3 3 + o o 3 3 o + o 