data_RbZr2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbZr2Ga
_chemical_formula_sum   'Rb1 Zr2 Ga1'
_cell_volume   92.62
_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  0.59  0.59  0.59  1.0
  Zr  Zr2  1  0.39  0.39  0.39  1.0
  Zr  Zr3  1  0.8  0.8  0.8  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_RbZr2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbZr2Ga
_chemical_formula_sum   'Rb3 Zr6 Ga3'
_cell_volume   277.86
_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  0.41  1.0
  Zr  Zr1  3  0.0  0.0  0.2  1.0
  Zr  Zr2  3  0.0  0.0  0.61  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Rb Zr Zr Ga
RbZr2Ga is Heusler structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), and three equivalent Ga(1) atoms. There is one shorter (2.54 Å) and three longer (3.34 Å) Rb(1)-Zr(1) bond lengths. There is one shorter (2.54 Å) and three longer (3.34 Å) Rb(1)-Zr(2) bond lengths. All Rb(1)-Ga(1) bond lengths are 3.08 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Rb(1) and three equivalent Ga(1) atoms. All Zr(1)-Ga(1) bond lengths are 3.01 Å. In the second Zr site, Zr(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and four equivalent Ga(1) atoms. There is one shorter (2.54 Å) and three longer (3.34 Å) Zr(2)-Ga(1) bond lengths. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Rb(1), three equivalent Zr(1), and four equivalent Zr(2) atoms.