data_RbBa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBa2Mn
_chemical_formula_sum   'Rb1 Ba2 Mn1'
_cell_volume   183.69
_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  Rb3  1  0.51  0.51  0.51  1.0
  Ba  Ba0  1  0.26  0.26  0.26  1.0
  Ba  Ba1  1  0.77  0.77  0.77  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0

data_RbBa2Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   15.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbBa2Mn
_chemical_formula_sum   'Rb3 Ba6 Mn3'
_cell_volume   551.08
_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  0.49  1.0
  Ba  Ba1  3  0.0  0.0  0.23  1.0
  Ba  Ba2  3  0.0  0.0  0.74  1.0
  Mn  Mn3  3  0.0  0.0  0.0  1.0

Rb Ba Ba Mn
RbBa2Mn is Heusler structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1), four equivalent Ba(2), and three equivalent Mn(1) atoms. There are three shorter (3.88 Å) and one longer (4.00 Å) Rb(1)-Ba(1) bond length. There are three shorter (3.88 Å) and one longer (4.00 Å) Rb(1)-Ba(2) bond length. All Rb(1)-Mn(1) bond lengths are 4.41 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Rb(1) and four equivalent Mn(1) atoms. There are three shorter (3.88 Å) and one longer (4.00 Å) Ba(1)-Mn(1) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Rb(1) and four equivalent Mn(1) atoms. There is one shorter (3.63 Å) and three longer (4.01 Å) Ba(2)-Mn(1) bond lengths. Mn(1) is bonded in a distorted body-centered cubic geometry to three equivalent Rb(1), four equivalent Ba(1), and four equivalent Ba(2) atoms.