data_BeRu2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRu2Pb
_chemical_formula_sum   'Be1 Ru2 Pb1'
_cell_volume   61.86
_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  0.63  1.0
  Ru  Ru2  1  0.0  0.0  0.22  1.0
  Ru  Ru3  1  0.55  0.55  0.96  1.0
  Pb  Pb1  1  0.55  0.55  0.81  1.0

data_BeRu2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeRu2Pb
_chemical_formula_sum   'Be2 Ru4 Pb2'
_cell_volume   123.72
_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  0.0  0.0  0.63  1.0
  Ru  Ru1  2  0.0  0.0  0.22  1.0
  Ru  Ru2  2  0.05  0.5  0.96  1.0
  Pb  Pb3  2  0.05  0.5  0.81  1.0

Be Ru Ru Pb
Be Ru Ru Pb 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - o 0 1 o o o 1 3 - - - 1 2 - - - 1 2 - o - 1 2 o - - 1 2 o o - 1 1 + o o 1 1 o + o 2 3 o o o 