data_Rb2NaTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NaTa
_chemical_formula_sum   'Rb2 Na1 Ta1'
_cell_volume   175.52
_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
  Rb  Rb1  1  0.67  0.67  0.67  1.0
  Rb  Rb2  1  0.22  0.22  0.22  1.0
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.44  0.44  0.44  1.0

data_Rb2NaTa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Rb2NaTa
_chemical_formula_sum   'Rb6 Na3 Ta3'
_cell_volume   526.57
_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
  Rb  Rb0  3  0.0  0.0  0.33  1.0
  Rb  Rb1  3  0.0  0.0  0.78  1.0
  Na  Na2  3  0.0  0.0  0.0  1.0
  Ta  Ta3  3  0.0  0.0  0.56  1.0

Rb Rb Na Ta
Rb Rb Na Ta 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
Rb2NaTa is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 7-coordinate geometry to three equivalent Na(1) and four equivalent Ta(1) atoms. All Rb(1)-Na(1) bond lengths are 3.63 Å. There is one shorter (3.42 Å) and three longer (4.01 Å) Rb(1)-Ta(1) bond lengths. In the second Rb site, Rb(2) is bonded in a 5-coordinate geometry to four equivalent Na(1) and four equivalent Ta(1) atoms. There is one shorter (3.42 Å) and three longer (4.01 Å) Rb(2)-Na(1) bond lengths. There is one shorter (3.42 Å) and three longer (4.01 Å) Rb(2)-Ta(1) bond lengths. Na(1) is bonded in a 10-coordinate geometry to three equivalent Rb(1), four equivalent Rb(2), and three equivalent Ta(1) atoms. All Na(1)-Ta(1) bond lengths are 4.01 Å. Ta(1) is bonded in a 11-coordinate geometry to four equivalent Rb(1), four equivalent Rb(2), and three equivalent Na(1) atoms.