data_CaHfPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfPt
_chemical_formula_sum   'Ca1 Hf1 Pt1'
_cell_volume   69.95
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.64  0.64  0.64  1.0
  Pt  Pt2  1  0.27  0.27  0.27  1.0

data_CaHfPt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfPt
_chemical_formula_sum   'Ca3 Hf3 Pt3'
_cell_volume   209.85
_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
  Hf  Hf1  3  0.0  0.0  0.36  1.0
  Pt  Pt2  3  0.0  0.0  0.73  1.0

Ca Hf Pt
Ca Hf Pt 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
CaHfPt crystallizes in the trigonal R3m space group. Ca(1) is bonded to three equivalent Hf(1) and four equivalent Pt(1) atoms to form distorted CaHf3Pt4 hexagonal pyramids that share corners with three equivalent Pt(1)Ca4Hf3 hexagonal pyramids, corners with six equivalent Ca(1)Hf3Pt4 hexagonal pyramids, edges with three equivalent Pt(1)Ca4Hf3 hexagonal pyramids, and edges with six equivalent Ca(1)Hf3Pt4 hexagonal pyramids. All Ca(1)-Hf(1) bond lengths are 2.69 Å. There are three shorter (2.76 Å) and one longer (3.06 Å) Ca(1)-Pt(1) bond length. Hf(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ca(1) and three equivalent Pt(1) atoms. All Hf(1)-Pt(1) bond lengths are 2.69 Å. Pt(1) is bonded to four equivalent Ca(1) and three equivalent Hf(1) atoms to form PtCa4Hf3 hexagonal pyramids that share corners with three equivalent Ca(1)Hf3Pt4 hexagonal pyramids, corners with six equivalent Pt(1)Ca4Hf3 hexagonal pyramids, edges with three equivalent Ca(1)Hf3Pt4 hexagonal pyramids, and edges with six equivalent Pt(1)Ca4Hf3 hexagonal pyramids.