data_MgSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2B
_chemical_formula_sum   'Mg1 Sn2 B1'
_cell_volume   85.3
_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
  Mg  Mg1  1  0.75  0.75  0.75  1.0
  Sn  Sn2  1  0.49  0.49  0.49  1.0
  Sn  Sn3  1  0.24  0.24  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgSn2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgSn2B
_chemical_formula_sum   'Mg3 Sn6 B3'
_cell_volume   255.91
_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
  Mg  Mg0  3  0.0  0.0  0.25  1.0
  Sn  Sn1  3  0.0  0.0  0.51  1.0
  Sn  Sn2  3  0.0  0.0  0.76  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mg Sn Sn B
Mg Sn Sn B 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 3 + + + 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
MgBSn2 crystallizes in the trigonal R3m space group. Mg(1) is bonded to four equivalent Sn(1) and six equivalent Sn(2) atoms to form a mixture of distorted face and corner-sharing MgSn10 tetrahedra. There are three shorter (3.01 Å) and one longer (3.06 Å) Mg(1)-Sn(1) bond length. There are three shorter (3.45 Å) and three longer (3.54 Å) Mg(1)-Sn(2) bond lengths. B(1) is bonded in a 4-coordinate geometry to four equivalent Sn(2) atoms. There is one shorter (2.92 Å) and three longer (3.06 Å) B(1)-Sn(2) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Sn(2) atoms. There are three shorter (3.01 Å) and one longer (3.06 Å) Sn(1)-Sn(2) bond length. In the second Sn site, Sn(2) is bonded in a 14-coordinate geometry to six equivalent Mg(1), four equivalent B(1), and four equivalent Sn(1) atoms.