The material structure described by NdZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. Nd(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(1), and four equivalent Mn(3) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to three equivalent Nd(1), one Zr(2), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(1), and four equivalent Mn(5) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(2), and four equivalent Mn(5) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Nd(1), three equivalent Zr(2), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(2), and four equivalent Mn(3) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Nd(1), three equivalent Zr(1), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnNd3Zr3Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnZr6Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), and four equivalent Mn(3) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra. In the fifth Mn site, Mn(5) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), two equivalent Mn(5), and two equivalent Mn(6) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with four equivalent Mn(6)NdZr5Mn6 cuboctahedra. In the sixth Mn site, Mn(6) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), and four equivalent Mn(5) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra. is represented by the CIF card [CIF]
data_NdZr3Mn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.069
_cell_length_b   5.069
_cell_length_c   8.391
_cell_angle_alpha   89.924
_cell_angle_beta   90.076
_cell_angle_gamma   122.386
_symmetry_Int_Tables_number   1
_cell_volume   182.084
_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  0.667  0.333  0.561  1.0
  Zr  Zr1  1  0.335  0.665  0.430  1.0
  Zr  Zr2  1  0.335  0.665  0.064  1.0
  Zr  Zr3  1  0.665  0.335  0.941  1.0
  Mn  Mn4  1  0.998  0.002  0.497  1.0
  Mn  Mn5  1  0.999  0.001  0.002  1.0
  Mn  Mn6  1  0.174  0.337  0.761  1.0
  Mn  Mn7  1  0.172  0.828  0.760  1.0
  Mn  Mn8  1  0.663  0.826  0.761  1.0
  Mn  Mn9  1  0.830  0.667  0.241  1.0
  Mn  Mn10  1  0.830  0.170  0.242  1.0
  Mn  Mn11  1  0.333  0.170  0.241  1.0
[/CIF]
.
The material structure described by NdZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. Nd(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(1), and four equivalent Mn(3) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to three equivalent Nd(1), one Zr(2), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(1), and four equivalent Mn(5) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(2), and four equivalent Mn(5) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Nd(1), three equivalent Zr(2), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(2), and four equivalent Mn(3) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Nd(1), three equivalent Zr(1), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnNd3Zr3Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnZr6Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), and four equivalent Mn(3) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra. In the fifth Mn site, Mn(5) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), two equivalent Mn(5), and two equivalent Mn(6) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with four equivalent Mn(6)NdZr5Mn6 cuboctahedra. In the sixth Mn site, Mn(6) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), and four equivalent Mn(5) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra. is represented by the CIF card [CIF]
data_NdZr3Mn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.069
_cell_length_b   5.069
_cell_length_c   8.391
_cell_angle_alpha   89.924
_cell_angle_beta   90.076
_cell_angle_gamma   122.386
_symmetry_Int_Tables_number   1
_cell_volume   182.084
_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  0.667  0.333  0.561  1.0
  Zr  Zr1  1  0.335  0.665  0.430  1.0
  Zr  Zr2  1  0.335  0.665  0.064  1.0
  Zr  Zr3  1  0.665  0.335  0.941  1.0
  Mn  Mn4  1  0.998  0.002  0.497  1.0
  Mn  Mn5  1  0.999  0.001  0.002  1.0
  Mn  Mn6  1  0.174  0.337  0.761  1.0
  Mn  Mn7  1  0.172  0.828  0.760  1.0
  Mn  Mn8  1  0.663  0.826  0.761  1.0
  Mn  Mn9  1  0.830  0.667  0.241  1.0
  Mn  Mn10  1  0.830  0.170  0.242  1.0
  Mn  Mn11  1  0.333  0.170  0.241  1.0
[/CIF]
.