data_CaSbPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbPt3
_chemical_formula_sum   'Ca1 Sb1 Pt3'
_cell_volume   124.72
_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  Ca1  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.5  0.5  0.5  1.0
  Pt  Pt2  1  0.5  0.0  0.5  1.0
  Pt  Pt3  1  0.5  0.5  0.0  1.0
  Pt  Pt4  1  0.0  0.5  0.5  1.0

data_CaSbPt3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   CaSbPt3
_chemical_formula_sum   'Ca1 Sb1 Pt3'
_cell_volume   124.72
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.5  0.5  0.5  1.0
  Pt  Pt2  3  0.0  0.5  0.5  1.0

Ca Sb Pt Pt Pt
CaPt3Sb is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to twelve equivalent Pt(1) atoms to form CaPt12 cuboctahedra that share corners with twelve equivalent Ca(1)Pt12 cuboctahedra, faces with six equivalent Ca(1)Pt12 cuboctahedra, and faces with eight equivalent Sb(1)Pt6 octahedra. There are a spread of Ca(1)-Pt(1) bond distances ranging from 3.52-3.55 Å. Pt(1) is bonded to four equivalent Ca(1) and two equivalent Sb(1) atoms to form a mixture of edge, face, and corner-sharing PtCa4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There is one shorter (2.49 Å) and one longer (2.51 Å) Pt(1)-Sb(1) bond length. Sb(1) is bonded to six equivalent Pt(1) atoms to form SbPt6 octahedra that share corners with six equivalent Sb(1)Pt6 octahedra and faces with eight equivalent Ca(1)Pt12 cuboctahedra. The corner-sharing octahedra are not tilted.