data_RbBa2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBa2Mg
_chemical_formula_sum   'Rb1 Ba2 Mg1'
_cell_volume   209.3
_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  0.71  0.71  0.71  1.0
  Ba  Ba0  1  0.36  0.36  0.36  1.0
  Ba  Ba1  1  0.07  0.07  0.07  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0

data_RbBa2Mg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   16.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbBa2Mg
_chemical_formula_sum   'Rb3 Ba6 Mg3'
_cell_volume   627.9
_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  0.29  1.0
  Ba  Ba1  3  0.0  0.0  0.64  1.0
  Ba  Ba2  3  0.0  0.0  0.93  1.0
  Mg  Mg3  3  0.0  0.0  0.0  1.0

Rb Ba Ba Mg
Rb Ba Ba Mg 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o + + 0 2 + o + 0 2 + + o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o o 
RbBa2Mg crystallizes in the trigonal R3m space group. Rb(1) is bonded in a distorted q6 geometry to three equivalent Ba(1), three equivalent Ba(2), and three equivalent Mg(1) atoms. All Rb(1)-Ba(1) bond lengths are 3.87 Å. All Rb(1)-Ba(2) bond lengths are 3.87 Å. All Rb(1)-Mg(1) bond lengths are 3.92 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to three equivalent Rb(1), four equivalent Ba(2), and three equivalent Mg(1) atoms. There are three shorter (3.92 Å) and one longer (4.69 Å) Ba(1)-Ba(2) bond length. All Ba(1)-Mg(1) bond lengths are 3.87 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to three equivalent Rb(1), four equivalent Ba(1), and one Mg(1) atom. The Ba(2)-Mg(1) bond length is 1.12 Å. Mg(1) is bonded in a single-bond geometry to three equivalent Rb(1), one Ba(2), and three equivalent Ba(1) atoms.