data_ZrScSnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScSnBi
_chemical_formula_sum   'Zr1 Sc1 Sn1 Bi1'
_cell_volume   100.64
_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
  Zr  Zr3  1  0.85  0.85  0.85  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.54  0.54  0.54  1.0
  Bi  Bi0  1  0.69  0.69  0.69  1.0

data_ZrScSnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrScSnBi
_chemical_formula_sum   'Zr3 Sc3 Sn3 Bi3'
_cell_volume   301.91
_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
  Zr  Zr0  3  0.0  0.0  0.15  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.46  1.0
  Bi  Bi3  3  0.0  0.0  0.31  1.0

Zr Sc Sn Bi
ScZrSnBi crystallizes in the trigonal R3m space group. Sc(1) is bonded to one Zr(1) and three equivalent Bi(1) atoms to form ScZrBi3 trigonal pyramids that share corners with six equivalent Sc(1)ZrBi3 trigonal pyramids and edges with three equivalent Sn(1)Zr3Bi trigonal pyramids. The Sc(1)-Zr(1) bond length is 1.97 Å. All Sc(1)-Bi(1) bond lengths are 3.03 Å. Zr(1) is bonded in a distorted single-bond geometry to one Sc(1), three equivalent Sn(1), and one Bi(1) atom. All Zr(1)-Sn(1) bond lengths are 3.03 Å. The Zr(1)-Bi(1) bond length is 1.97 Å. Sn(1) is bonded to three equivalent Zr(1) and one Bi(1) atom to form distorted SnZr3Bi trigonal pyramids that share corners with six equivalent Sn(1)Zr3Bi trigonal pyramids and edges with three equivalent Sc(1)ZrBi3 trigonal pyramids. The Sn(1)-Bi(1) bond length is 1.97 Å. Bi(1) is bonded in a 5-coordinate geometry to three equivalent Sc(1), one Zr(1), and one Sn(1) atom.