data_CaLaTaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTaAu
_chemical_formula_sum   'Ca1 La1 Ta1 Au1'
_cell_volume   97.87
_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
  La  La2  1  0.49  0.49  0.49  1.0
  Ta  Ta3  1  0.83  0.83  0.83  1.0
  Au  Au0  1  0.66  0.66  0.66  1.0

data_CaLaTaAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaTaAu
_chemical_formula_sum   'Ca3 La3 Ta3 Au3'
_cell_volume   293.62
_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
  La  La1  3  0.0  0.0  0.51  1.0
  Ta  Ta2  3  0.0  0.0  0.17  1.0
  Au  Au3  3  0.0  0.0  0.34  1.0

Ca La Ta Au
CaLaTaAu crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Ta(1) and three equivalent Au(1) atoms to form distorted CaTaAu3 trigonal pyramids that share  a cornercorner with one Au(1)Ca3LaTa trigonal bipyramid and corners with six equivalent Ca(1)TaAu3 trigonal pyramids. The Ca(1)-Ta(1) bond length is 2.17 Å. All Ca(1)-Au(1) bond lengths are 2.99 Å. La(1) is bonded in a distorted single-bond geometry to one Au(1) atom. The La(1)-Au(1) bond length is 2.17 Å. Ta(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Au(1) atom. The Ta(1)-Au(1) bond length is 2.17 Å. Au(1) is bonded to three equivalent Ca(1), one La(1), and one Ta(1) atom to form distorted AuCa3LaTa trigonal bipyramids that share corners with six equivalent Au(1)Ca3LaTa trigonal bipyramids and  a cornercorner with one Ca(1)TaAu3 trigonal pyramid.