data_BaPm2Nd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPm2Nd
_chemical_formula_sum   'Ba1 Pm2 Nd1'
_cell_volume   155.95
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Pm  Pm2  1  0.14  0.14  0.14  1.0
  Pm  Pm3  1  0.41  0.41  0.41  1.0
  Nd  Nd1  1  0.27  0.27  0.27  1.0

data_BaPm2Nd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   14.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaPm2Nd
_chemical_formula_sum   'Ba3 Pm6 Nd3'
_cell_volume   467.86
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Pm  Pm1  3  0.0  0.0  0.59  1.0
  Pm  Pm2  3  0.0  0.0  0.86  1.0
  Nd  Nd3  3  0.0  0.0  0.73  1.0

Ba Pm Pm Nd
Ba Pm Pm Nd 0 1 o o o 1 3 o o o 2 3 o o o 
BaPm2Nd crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to one Pm(1) and three equivalent Nd(1) atoms. The Ba(1)-Pm(1) bond length is 2.01 Å. All Ba(1)-Nd(1) bond lengths are 3.60 Å. There are two inequivalent Pm sites. In the first Pm site, Pm(1) is bonded in a distorted linear geometry to one Ba(1) and one Nd(1) atom. The Pm(1)-Nd(1) bond length is 2.01 Å. In the second Pm site, Pm(2) is bonded in a single-bond geometry to one Nd(1) atom. The Pm(2)-Nd(1) bond length is 2.01 Å. Nd(1) is bonded in a distorted linear geometry to three equivalent Ba(1), one Pm(1), and one Pm(2) atom.