data_CaLaRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaRh
_chemical_formula_sum   'Ca1 La1 Rh1'
_cell_volume   86.79
_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
  La  La1  1  0.51  0.51  0.51  1.0
  Rh  Rh2  1  0.76  0.76  0.76  1.0

data_CaLaRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaRh
_chemical_formula_sum   'Ca3 La3 Rh3'
_cell_volume   260.37
_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  0.49  1.0
  Rh  Rh2  3  0.0  0.0  0.24  1.0

Ca La Rh
CaLaRh is half-Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to four equivalent Rh(1) atoms to form CaRh4 tetrahedra that share corners with four equivalent La(1)Rh4 tetrahedra, corners with twelve equivalent Ca(1)Rh4 tetrahedra, and edges with six equivalent La(1)Rh4 tetrahedra. There is one shorter (2.96 Å) and three longer (3.07 Å) Ca(1)-Rh(1) bond lengths. La(1) is bonded to four equivalent Rh(1) atoms to form LaRh4 tetrahedra that share corners with four equivalent Ca(1)Rh4 tetrahedra, corners with twelve equivalent La(1)Rh4 tetrahedra, and edges with six equivalent Ca(1)Rh4 tetrahedra. There is one shorter (2.96 Å) and three longer (3.07 Å) La(1)-Rh(1) bond lengths. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent La(1) atoms.