data_BaScNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScNiSn
_chemical_formula_sum   'Ba1 Sc1 Ni1 Sn1'
_cell_volume   98.24
_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
  Ba  Ba0  1  0.49  0.49  0.49  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.83  0.83  0.83  1.0
  Sn  Sn3  1  0.66  0.66  0.66  1.0

data_BaScNiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaScNiSn
_chemical_formula_sum   'Ba3 Sc3 Ni3 Sn3'
_cell_volume   294.73
_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
  Ba  Ba0  3  0.0  0.0  0.51  1.0
  Sc  Sc1  3  0.0  0.0  -0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.17  1.0
  Sn  Sn3  3  0.0  0.0  0.34  1.0

Ba Sc Ni Sn
Ba Sc Ni Sn 0 3 o o o 1 2 - - - 2 3 o o o 
BaScNiSn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to three equivalent Ni(1) and one Sn(1) atom. All Ba(1)-Ni(1) bond lengths are 2.99 Å. The Ba(1)-Sn(1) bond length is 2.14 Å. Sc(1) is bonded in a 1-coordinate geometry to one Ni(1) and three equivalent Sn(1) atoms. The Sc(1)-Ni(1) bond length is 2.14 Å. All Sc(1)-Sn(1) bond lengths are 2.99 Å. Ni(1) is bonded to three equivalent Ba(1), one Sc(1), and one Sn(1) atom to form corner-sharing NiBa3ScSn trigonal bipyramids. The Ni(1)-Sn(1) bond length is 2.14 Å. Sn(1) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Sc(1), and one Ni(1) atom.