data_CaSi4Rh
_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   CaSi4Rh
_chemical_formula_sum   'Ca1 Si4 Rh1'
_cell_volume   97.44
_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
  Si  Si2  1  0.74  0.74  0.56  1.0
  Si  Si3  1  0.74  0.56  0.74  1.0
  Si  Si4  1  0.56  0.74  0.74  1.0
  Si  Si5  1  0.56  0.56  0.56  1.0
  Rh  Rh1  1  0.83  0.83  0.83  1.0

data_CaSi4Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSi4Rh
_chemical_formula_sum   'Ca3 Si12 Rh3'
_cell_volume   292.32
_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
  Si  Si1  9  0.12  0.06  0.32  1.0
  Si  Si2  3  0.0  0.0  0.44  1.0
  Rh  Rh3  3  0.0  0.0  0.17  1.0

Ca Si Si Si Si Rh
Ca Si Si Si Si Rh 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
CaRhSi4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a trigonal pyramidal geometry to one Rh(1) and three equivalent Si(1) atoms. The Ca(1)-Rh(1) bond length is 2.20 Å. All Ca(1)-Si(1) bond lengths are 2.44 Å. Rh(1) is bonded in a 1-coordinate geometry to one Ca(1), three equivalent Si(1), and three equivalent Si(2) atoms. All Rh(1)-Si(1) bond lengths are 1.89 Å. All Rh(1)-Si(2) bond lengths are 3.10 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one Ca(1), one Rh(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 1.64 Å. Both Si(1)-Si(1) bond lengths are 0.95 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to three equivalent Rh(1) and three equivalent Si(1) atoms.