data_BaCaFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaFeAu
_chemical_formula_sum   'Ba1 Ca1 Fe1 Au1'
_cell_volume   98.14
_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
  Ba  Ba1  1  0.83  0.83  0.83  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.66  0.66  0.66  1.0
  Au  Au0  1  0.49  0.49  0.49  1.0

data_BaCaFeAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaFeAu
_chemical_formula_sum   'Ba3 Ca3 Fe3 Au3'
_cell_volume   294.42
_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
  Ba  Ba0  3  0.0  0.0  0.17  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.34  1.0
  Au  Au3  3  0.0  0.0  0.51  1.0

Ba Ca Fe Au
BaCaFeAu crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Ca(1), one Fe(1), and three equivalent Au(1) atoms to form distorted BaCaFeAu3 trigonal bipyramids that share corners with six equivalent Ba(1)CaFeAu3 trigonal bipyramids and edges with three equivalent Fe(1)BaCa3Au trigonal bipyramids. The Ba(1)-Ca(1) bond length is 2.15 Å. The Ba(1)-Fe(1) bond length is 2.15 Å. All Ba(1)-Au(1) bond lengths are 2.99 Å. Ca(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Fe(1), and three equivalent Au(1) atoms. All Ca(1)-Fe(1) bond lengths are 2.99 Å. All Ca(1)-Au(1) bond lengths are 3.60 Å. Fe(1) is bonded to one Ba(1), three equivalent Ca(1), and one Au(1) atom to form distorted FeBaCa3Au trigonal bipyramids that share corners with six equivalent Fe(1)BaCa3Au trigonal bipyramids and edges with three equivalent Ba(1)CaFeAu3 trigonal bipyramids. The Fe(1)-Au(1) bond length is 2.15 Å. Au(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1), three equivalent Ca(1), and one Fe(1) atom.