data_CaFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeAu
_chemical_formula_sum   'Ca1 Fe1 Au1'
_cell_volume   71.97
_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
  Fe  Fe2  1  0.3  0.3  0.3  1.0
  Au  Au0  1  0.65  0.65  0.65  1.0

data_CaFeAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaFeAu
_chemical_formula_sum   'Ca3 Fe3 Au3'
_cell_volume   215.92
_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
  Fe  Fe1  3  0.0  0.0  0.7  1.0
  Au  Au2  3  0.0  0.0  0.35  1.0

Ca Fe Au
Ca Fe Au 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 
CaFeAu crystallizes in the trigonal R3m space group. Ca(1) is bonded to four equivalent Fe(1) and three equivalent Au(1) atoms to form distorted CaFe4Au3 hexagonal pyramids that share corners with three equivalent Fe(1)Ca4Au3 hexagonal pyramids, corners with six equivalent Ca(1)Fe4Au3 hexagonal pyramids, edges with three equivalent Fe(1)Ca4Au3 hexagonal pyramids, and edges with six equivalent Ca(1)Fe4Au3 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.45 Å) Ca(1)-Fe(1) bond length. All Ca(1)-Au(1) bond lengths are 2.70 Å. Fe(1) is bonded to four equivalent Ca(1) and three equivalent Au(1) atoms to form FeCa4Au3 hexagonal pyramids that share corners with three equivalent Ca(1)Fe4Au3 hexagonal pyramids, corners with six equivalent Fe(1)Ca4Au3 hexagonal pyramids, edges with three equivalent Ca(1)Fe4Au3 hexagonal pyramids, and edges with six equivalent Fe(1)Ca4Au3 hexagonal pyramids. All Fe(1)-Au(1) bond lengths are 2.70 Å. Au(1) is bonded in a hexagonal planar geometry to three equivalent Ca(1) and three equivalent Fe(1) atoms.