data_Be2SnS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SnS
_chemical_formula_sum   'Be2 Sn1 S1'
_cell_volume   61.78
_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  0.71  0.71  0.71  1.0
  Be  Be1  1  0.57  0.57  0.57  1.0
  Sn  Sn3  1  0.14  0.14  0.14  1.0
  S  S2  1  0.0  0.0  0.0  1.0

data_Be2SnS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be2SnS
_chemical_formula_sum   'Be6 Sn3 S3'
_cell_volume   185.34
_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  0.29  1.0
  Be  Be1  3  0.0  0.0  0.43  1.0
  Sn  Sn2  3  0.0  0.0  0.86  1.0
  S  S3  3  0.0  0.0  0.0  1.0

Be Be Sn S
Be2SnS crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 7-coordinate geometry to one Be(2), three equivalent Sn(1), and three equivalent S(1) atoms. The Be(1)-Be(2) bond length is 1.50 Å. All Be(1)-Sn(1) bond lengths are 2.77 Å. All Be(1)-S(1) bond lengths are 2.60 Å. In the second Be site, Be(2) is bonded to one Be(1) and three equivalent Sn(1) atoms to form distorted corner-sharing BeBeSn3 tetrahedra. All Be(2)-Sn(1) bond lengths are 2.77 Å. Sn(1) is bonded in a single-bond geometry to three equivalent Be(1), three equivalent Be(2), and one S(1) atom. The Sn(1)-S(1) bond length is 1.50 Å. S(1) is bonded in a single-bond geometry to three equivalent Be(1) and one Sn(1) atom.