data_LaPa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPa2Ni
_chemical_formula_sum   'La1 Pa2 Ni1'
_cell_volume   87.99
_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
  La  La0  1  0.53  0.53  0.53  1.0
  Pa  Pa2  1  0.77  0.77  0.77  1.0
  Pa  Pa3  1  0.3  0.3  0.3  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_LaPa2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaPa2Ni
_chemical_formula_sum   'La3 Pa6 Ni3'
_cell_volume   263.97
_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
  La  La0  3  0.0  0.0  0.47  1.0
  Pa  Pa1  3  0.0  0.0  0.23  1.0
  Pa  Pa2  3  0.0  0.0  0.7  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

La Pa Pa Ni
Pa2LaNi 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 La(1) and four equivalent Ni(1) atoms. There is one shorter (2.87 Å) and three longer (3.12 Å) Pa(1)-La(1) bond lengths. There is one shorter (2.87 Å) and three longer (3.12 Å) Pa(1)-Ni(1) bond lengths. In the second Pa site, Pa(2) is bonded in a 7-coordinate geometry to four equivalent La(1) and four equivalent Ni(1) atoms. There is one shorter (2.87 Å) and three longer (3.12 Å) Pa(2)-La(1) bond lengths. There are three shorter (2.92 Å) and one longer (3.61 Å) Pa(2)-Ni(1) bond length. La(1) is bonded in a 11-coordinate geometry to four equivalent Pa(1), four equivalent Pa(2), and three equivalent Ni(1) atoms. All La(1)-Ni(1) bond lengths are 3.33 Å. Ni(1) is bonded in a 11-coordinate geometry to four equivalent Pa(1), four equivalent Pa(2), and three equivalent La(1) atoms.