data_CaSc3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc3Zn
_chemical_formula_sum   'Ca1 Sc3 Zn1'
_cell_volume   141.48
_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
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Sc  Sc0  1  0.61  0.0  0.61  1.0
  Sc  Sc1  1  0.61  0.61  0.0  1.0
  Sc  Sc2  1  0.0  0.61  0.61  1.0
  Zn  Zn3  1  0.61  0.61  0.61  1.0

data_CaSc3Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSc3Zn
_chemical_formula_sum   'Ca3 Sc9 Zn3'
_cell_volume   424.44
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  9  0.2  0.4  0.4  1.0
  Zn  Zn2  3  0.0  0.0  0.61  1.0

Ca Sc Sc Sc Zn
Ca Sc Sc Sc Zn 0 2 - - o 0 1 - o - 0 3 o - - 1 4 o - o 2 4 o o - 3 4 - o o 
CaSc3Zn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 9-coordinate geometry to nine equivalent Sc(1) atoms. There are three shorter (2.91 Å) and six longer (3.77 Å) Ca(1)-Sc(1) bond lengths. Sc(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one Zn(1) atom. The Sc(1)-Zn(1) bond length is 2.06 Å. Zn(1) is bonded in a distorted octahedral geometry to three equivalent Sc(1) atoms.