data_Ca4ScSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4ScSb
_chemical_formula_sum   'Ca4 Sc1 Sb1'
_cell_volume   207.5
_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  Ca0  1  0.88  0.88  0.52  1.0
  Ca  Ca1  1  0.88  0.52  0.88  1.0
  Ca  Ca2  1  0.52  0.88  0.88  1.0
  Ca  Ca3  1  0.52  0.52  0.52  1.0
  Sc  Sc5  1  0.0  0.0  0.0  1.0
  Sb  Sb4  1  0.05  0.05  0.05  1.0

data_Ca4ScSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   16.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4ScSb
_chemical_formula_sum   'Ca12 Sc3 Sb3'
_cell_volume   622.5
_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  9  0.21  0.43  0.91  1.0
  Ca  Ca1  3  0.0  0.0  0.48  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.95  1.0

Ca Ca Ca Ca Sc Sb
Ca Ca Ca Ca Sc Sb 0 1 o o o 0 2 o o o 0 5 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 o o o 1 5 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 5 o + + 2 3 o + o 2 3 o o + 2 3 o o o 3 5 o o + 3 5 o + o 3 5 + o o 3 4 o + + 3 4 + o + 3 4 + + o 4 5 o o o 
Ca4ScSb crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to three equivalent Ca(2) and one Sb(1) atom. There are two shorter (3.70 Å) and one longer (4.12 Å) Ca(1)-Ca(2) bond length. The Ca(1)-Sb(1) bond length is 2.56 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to nine equivalent Ca(1) atoms. Sc(1) is bonded in a single-bond geometry to one Sb(1) atom. The Sc(1)-Sb(1) bond length is 0.79 Å. Sb(1) is bonded in a single-bond geometry to three equivalent Ca(1) and one Sc(1) atom.