data_Nd3Zr
_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   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Zr
_chemical_formula_sum   'Nd3 Zr1'
_cell_volume   125.18
_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  0.5  0.5  0.0  1.0
  Nd  Nd1  1  0.5  0.0  0.5  1.0
  Nd  Nd2  1  0.0  0.5  0.5  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_Nd3Zr
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Nd3Zr
_chemical_formula_sum   'Nd3 Zr1'
_cell_volume   125.18
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.5  0.5  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0

Nd Nd Nd Zr
Nd Nd Nd Zr 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + 
Nd3Zr is Uranium Silicide structured and crystallizes in the trigonal R3m space group. Nd(1) is bonded to eight equivalent Nd(1) and four equivalent Zr(1) atoms to form NdNd8Zr4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Zr4 cuboctahedra, faces with four equivalent Zr(1)Nd12 cuboctahedra, and faces with fourteen equivalent Nd(1)Nd8Zr4 cuboctahedra. There are a spread of Nd(1)-Nd(1) bond distances ranging from 3.53-3.55 Å. There are a spread of Nd(1)-Zr(1) bond distances ranging from 3.53-3.55 Å. Zr(1) is bonded to twelve equivalent Nd(1) atoms to form ZrNd12 cuboctahedra that share corners with twelve equivalent Zr(1)Nd12 cuboctahedra, edges with twenty-four equivalent Nd(1)Nd8Zr4 cuboctahedra, faces with six equivalent Zr(1)Nd12 cuboctahedra, and faces with twelve equivalent Nd(1)Nd8Zr4 cuboctahedra.