data_CaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.0
_cell_length_b   10.0
_cell_length_c   10.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2
_chemical_formula_sum   'Ca8 Sb16'
_cell_volume   706.54
_cell_formula_units_Z   8
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  0.76  0.76  0.76  1.0
  Ca  Ca1  1  0.44  0.44  0.76  1.0
  Ca  Ca2  1  0.44  0.76  0.44  1.0
  Ca  Ca3  1  0.76  0.44  0.44  1.0
  Ca  Ca4  1  0.91  0.91  0.91  1.0
  Ca  Ca5  1  0.23  0.23  0.91  1.0
  Ca  Ca6  1  0.23  0.91  0.23  1.0
  Ca  Ca7  1  0.91  0.23  0.23  1.0
  Sb  Sb8  1  0.77  0.3  0.3  1.0
  Sb  Sb9  1  0.3  0.77  0.3  1.0
  Sb  Sb10  1  0.3  0.3  0.77  1.0
  Sb  Sb11  1  0.77  0.77  0.77  1.0
  Sb  Sb12  1  0.07  0.07  0.88  1.0
  Sb  Sb13  1  0.07  0.88  0.07  1.0
  Sb  Sb14  1  0.88  0.07  0.07  1.0
  Sb  Sb15  1  0.26  0.07  0.07  1.0
  Sb  Sb16  1  0.07  0.26  0.07  1.0
  Sb  Sb17  1  0.07  0.07  0.26  1.0
  Sb  Sb18  1  0.6  0.6  0.79  1.0
  Sb  Sb19  1  0.6  0.79  0.6  1.0
  Sb  Sb20  1  0.79  0.6  0.6  1.0
  Sb  Sb21  1  0.41  0.6  0.6  1.0
  Sb  Sb22  1  0.6  0.41  0.6  1.0
  Sb  Sb23  1  0.6  0.6  0.41  1.0

data_CaSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.0
_cell_length_b   10.0
_cell_length_c   24.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSb2
_chemical_formula_sum   'Ca24 Sb48'
_cell_volume   2119.62
_cell_formula_units_Z   24
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  0.11  0.21  0.45  1.0
  Ca  Ca1  9  0.21  0.11  0.88  1.0
  Ca  Ca2  3  0.0  0.0  0.09  1.0
  Ca  Ca3  3  0.0  0.0  0.24  1.0
  Sb  Sb4  9  0.02  0.51  0.21  1.0
  Sb  Sb5  9  0.06  0.13  0.87  1.0
  Sb  Sb6  9  0.06  0.13  0.33  1.0
  Sb  Sb7  9  0.13  0.06  0.46  1.0
  Sb  Sb8  9  0.13  0.06  0.99  1.0
  Sb  Sb9  3  0.0  0.0  0.23  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb
CaSb2 crystallizes in the trigonal R3m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Sb(2) and three equivalent Sb(5) atoms. The Ca(1)-Sb(2) bond length is 0.10 Å. All Ca(1)-Sb(5) bond lengths are 2.60 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(5), and two equivalent Sb(6) atoms. The Ca(2)-Sb(1) bond length is 2.44 Å. The Ca(2)-Sb(5) bond length is 2.96 Å. Both Ca(2)-Sb(6) bond lengths are 1.63 Å. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one Sb(2) and three equivalent Sb(3) atoms. The Ca(3)-Sb(2) bond length is 3.48 Å. All Ca(3)-Sb(3) bond lengths are 2.60 Å. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(3), and two equivalent Sb(4) atoms. The Ca(4)-Sb(1) bond length is 1.24 Å. The Ca(4)-Sb(3) bond length is 2.96 Å. Both Ca(4)-Sb(4) bond lengths are 1.63 Å. There are six inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Sb(5) atoms. Both Sb(5)-Sb(5) bond lengths are 1.91 Å. In the second Sb site, Sb(6) is bonded in a bent 150 degrees geometry to two equivalent Ca(2) atoms. In the third Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Ca(4) atom. In the fourth Sb site, Sb(2) is bonded in a single-bond geometry to one Ca(1) and one Ca(3) atom. In the fifth Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), and two equivalent Sb(3) atoms. Both Sb(3)-Sb(3) bond lengths are 1.91 Å. In the sixth Sb site, Sb(4) is bonded in a bent 150 degrees geometry to two equivalent Ca(4) atoms.