data_Be2PbS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PbS
_chemical_formula_sum   'Be2 Pb1 S1'
_cell_volume   66.16
_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  0.82  0.82  0.82  1.0
  Be  Be1  1  0.61  0.61  0.61  1.0
  Pb  Pb2  1  0.21  0.21  0.21  1.0
  S  S3  1  0.0  0.0  0.0  1.0

data_Be2PbS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be2PbS
_chemical_formula_sum   'Be6 Pb3 S3'
_cell_volume   198.47
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.18  1.0
  Be  Be1  3  0.0  0.0  0.39  1.0
  Pb  Pb2  3  0.0  0.0  0.79  1.0
  S  S3  3  0.0  0.0  0.0  1.0

Be Be Pb S
Be Be Pb S 0 1 o o o 0 1 o + o 0 1 + o o 0 1 o o + 0 3 + + + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
Be2PbS crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one Be(2), three equivalent Pb(1), and one S(1) atom. The Be(1)-Be(2) bond length is 2.34 Å. All Be(1)-Pb(1) bond lengths are 2.71 Å. The Be(1)-S(1) bond length is 2.06 Å. In the second Be site, Be(2) is bonded to one Be(1), three equivalent Pb(1), and three equivalent S(1) atoms to form distorted edge-sharing BeBePb3S3 hexagonal pyramids. All Be(2)-Pb(1) bond lengths are 2.71 Å. All Be(2)-S(1) bond lengths are 2.71 Å. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Be(1), three equivalent Be(2), and one S(1) atom. The Pb(1)-S(1) bond length is 2.34 Å. S(1) is bonded in a 1-coordinate geometry to one Be(1), three equivalent Be(2), and one Pb(1) atom.