data_NdPa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPa2Re
_chemical_formula_sum   'Nd1 Pa2 Re1'
_cell_volume   93.78
_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
  Nd  Nd0  1  0.0  0.0  0.0  1.0
  Pa  Pa1  1  0.41  0.41  0.41  1.0
  Pa  Pa2  1  0.8  0.8  0.8  1.0
  Re  Re3  1  0.61  0.61  0.61  1.0

data_NdPa2Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdPa2Re
_chemical_formula_sum   'Nd3 Pa6 Re3'
_cell_volume   281.34
_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
  Nd  Nd0  3  0.0  0.0  0.0  1.0
  Pa  Pa1  3  0.0  0.0  0.2  1.0
  Pa  Pa2  3  0.0  0.0  0.59  1.0
  Re  Re3  3  0.0  0.0  0.39  1.0

Nd Pa Pa Re
Pa2NdRe crystallizes in the trigonal R3m space group. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a 1-coordinate geometry to three equivalent Nd(1) and one Re(1) atom. All Pa(1)-Nd(1) bond lengths are 3.09 Å. The Pa(1)-Re(1) bond length is 2.46 Å. In the second Pa site, Pa(2) is bonded in a linear geometry to four equivalent Nd(1) and one Re(1) atom. There is one shorter (2.46 Å) and three longer (3.40 Å) Pa(2)-Nd(1) bond lengths. The Pa(2)-Re(1) bond length is 2.46 Å. Nd(1) is bonded in a 10-coordinate geometry to three equivalent Pa(1), four equivalent Pa(2), and three equivalent Re(1) atoms. All Nd(1)-Re(1) bond lengths are 3.04 Å. Re(1) is bonded in a 5-coordinate geometry to one Pa(1), one Pa(2), and three equivalent Nd(1) atoms.