data_NaTa4Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa4Rh
_chemical_formula_sum   'Na1 Ta4 Rh1'
_cell_volume   115.52
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.9  0.9  0.83  1.0
  Ta  Ta3  1  0.9  0.83  0.9  1.0
  Ta  Ta4  1  0.83  0.9  0.9  1.0
  Ta  Ta5  1  0.83  0.83  0.83  1.0
  Rh  Rh1  1  0.93  0.93  0.93  1.0

data_NaTa4Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTa4Rh
_chemical_formula_sum   'Na3 Ta12 Rh3'
_cell_volume   346.57
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  9  0.04  0.02  0.12  1.0
  Ta  Ta2  3  0.0  0.0  0.17  1.0
  Rh  Rh3  3  0.0  0.0  0.07  1.0

Na Ta Ta Ta Ta Rh
NaTa4Rh crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to three equivalent Ta(2) and one Rh(1) atom. All Na(1)-Ta(2) bond lengths are 3.85 Å. The Na(1)-Rh(1) bond length is 0.90 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(2), two equivalent Ta(1), and one Rh(1) atom. The Ta(1)-Ta(2) bond length is 0.64 Å. Both Ta(1)-Ta(1) bond lengths are 0.37 Å. The Ta(1)-Rh(1) bond length is 0.78 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Ta(1) atoms. Rh(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Ta(1) atoms.