The structure described by CeZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. Ce(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(4), and six 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 Ce(1), one Zr(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(4) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(4) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Ce(1), three equivalent Zr(2), three equivalent Mn(2), three equivalent Mn(4), and six equivalent Mn(3) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Ce(1), three equivalent Zr(1), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnCe3Zr3Mn6 cuboctahedra that share corners with six equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, corners with six equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with six equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, and faces with nine equivalent Mn(4)CeZr5Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnZr6Mn6 cuboctahedra that share corners with six equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, corners with six equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with nine equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, and faces with nine equivalent Mn(4)CeZr5Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent Ce(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 MnCe2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, corners with ten equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with two equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(4)CeZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)CeZr5Mn6 cuboctahedra, and faces with eight equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to one Ce(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), and four equivalent Mn(4) atoms to form MnCeZr5Mn6 cuboctahedra that share corners with two equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)CeZr5Mn6 cuboctahedra, corners with ten equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with four equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, and faces with eight equivalent Mn(4)CeZr5Mn6 cuboctahedra. is represented by the CIF card [CIF]
data_CeZr3Mn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.086
_cell_length_c   8.081
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   181.063
_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
  Ce  Ce0  1  0.333  0.667  0.557  1.0
  Zr  Zr1  1  0.000  0.000  0.437  1.0
  Zr  Zr2  1  0.000  0.000  0.063  1.0
  Zr  Zr3  1  0.333  0.667  0.938  1.0
  Mn  Mn4  1  0.667  0.333  0.499  1.0
  Mn  Mn5  1  0.667  0.333  0.004  1.0
  Mn  Mn6  1  0.833  0.666  0.758  1.0
  Mn  Mn7  1  0.833  0.167  0.758  1.0
  Mn  Mn8  1  0.334  0.167  0.758  1.0
  Mn  Mn9  1  0.501  0.001  0.243  1.0
  Mn  Mn10  1  0.501  0.499  0.243  1.0
  Mn  Mn11  1  0.999  0.499  0.243  1.0
[/CIF]
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The structure described by CeZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. Ce(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(4), and six 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 Ce(1), one Zr(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(4) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(4) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Ce(1), three equivalent Zr(2), three equivalent Mn(2), three equivalent Mn(4), and six equivalent Mn(3) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Ce(1), three equivalent Zr(1), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnCe3Zr3Mn6 cuboctahedra that share corners with six equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, corners with six equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with six equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, and faces with nine equivalent Mn(4)CeZr5Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnZr6Mn6 cuboctahedra that share corners with six equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, corners with six equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with nine equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, and faces with nine equivalent Mn(4)CeZr5Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent Ce(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 MnCe2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, corners with ten equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with two equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(4)CeZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)CeZr5Mn6 cuboctahedra, and faces with eight equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to one Ce(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), and four equivalent Mn(4) atoms to form MnCeZr5Mn6 cuboctahedra that share corners with two equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)CeZr5Mn6 cuboctahedra, corners with ten equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(4)CeZr5Mn6 cuboctahedra, edges with four equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Ce3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Ce2Zr4Mn6 cuboctahedra, and faces with eight equivalent Mn(4)CeZr5Mn6 cuboctahedra. is represented by the CIF card [CIF]
data_CeZr3Mn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.086
_cell_length_c   8.081
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   181.063
_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
  Ce  Ce0  1  0.333  0.667  0.557  1.0
  Zr  Zr1  1  0.000  0.000  0.437  1.0
  Zr  Zr2  1  0.000  0.000  0.063  1.0
  Zr  Zr3  1  0.333  0.667  0.938  1.0
  Mn  Mn4  1  0.667  0.333  0.499  1.0
  Mn  Mn5  1  0.667  0.333  0.004  1.0
  Mn  Mn6  1  0.833  0.666  0.758  1.0
  Mn  Mn7  1  0.833  0.167  0.758  1.0
  Mn  Mn8  1  0.334  0.167  0.758  1.0
  Mn  Mn9  1  0.501  0.001  0.243  1.0
  Mn  Mn10  1  0.501  0.499  0.243  1.0
  Mn  Mn11  1  0.999  0.499  0.243  1.0
[/CIF]
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