data_Pa2GaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2GaGe
_chemical_formula_sum   'Pa2 Ga1 Ge1'
_cell_volume   88.26
_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
  Pa  Pa2  1  0.77  0.77  0.77  1.0
  Pa  Pa3  1  0.3  0.3  0.3  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.53  0.53  0.53  1.0

data_Pa2GaGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pa2GaGe
_chemical_formula_sum   'Pa6 Ga3 Ge3'
_cell_volume   264.77
_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
  Pa  Pa0  3  0.0  0.0  0.23  1.0
  Pa  Pa1  3  0.0  0.0  0.7  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.47  1.0

Pa Pa Ga Ge
Pa Pa Ga Ge 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 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 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 - - o 2 3 - o - 2 3 o - - 
Pa2GaGe is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ga(1) and four equivalent Ge(1) atoms. There is one shorter (2.85 Å) and three longer (3.14 Å) Pa(1)-Ga(1) bond lengths. There is one shorter (2.85 Å) and three longer (3.14 Å) Pa(1)-Ge(1) bond lengths. In the second Pa site, Pa(2) is bonded in a 7-coordinate geometry to four equivalent Ga(1) and four equivalent Ge(1) atoms. There are three shorter (2.91 Å) and one longer (3.68 Å) Pa(2)-Ga(1) bond length. There is one shorter (2.85 Å) and three longer (3.14 Å) Pa(2)-Ge(1) bond lengths. Ga(1) is bonded in a 8-coordinate geometry to four equivalent Pa(1) and four equivalent Pa(2) atoms. Ge(1) is bonded in a body-centered cubic geometry to four equivalent Pa(1) and four equivalent Pa(2) atoms.