The structure described by Zr3MnCo8 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Mn(1), three equivalent Co(2), three equivalent Co(4), and six equivalent Co(1) atoms. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mn(1), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. Mn(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Mn(1), one Co(3), one Co(4), and four equivalent Co(1) atoms to form CoZr4Mn2Co6 cuboctahedra that share corners with two equivalent Co(3)Zr3Mn3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(1)Zr4Mn2Co6 cuboctahedra, corners with ten equivalent Co(2)Zr5MnCo6 cuboctahedra, edges with two equivalent Co(1)Zr4Mn2Co6 cuboctahedra, edges with four equivalent Co(2)Zr5MnCo6 cuboctahedra, faces with three equivalent Co(3)Zr3Mn3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(2)Zr5MnCo6 cuboctahedra, and faces with eight equivalent Co(1)Zr4Mn2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mn(1), one Co(3), one Co(4), and four equivalent Co(2) atoms to form distorted CoZr5MnCo6 cuboctahedra that share corners with two equivalent Co(3)Zr3Mn3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(2)Zr5MnCo6 cuboctahedra, corners with ten equivalent Co(1)Zr4Mn2Co6 cuboctahedra, edges with two equivalent Co(2)Zr5MnCo6 cuboctahedra, edges with four equivalent Co(1)Zr4Mn2Co6 cuboctahedra, faces with three equivalent Co(3)Zr3Mn3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(1)Zr4Mn2Co6 cuboctahedra, and faces with eight equivalent Co(2)Zr5MnCo6 cuboctahedra. In the third Co site, Co(3) is bonded to three equivalent Zr(3), three equivalent Mn(1), three equivalent Co(1), and three equivalent Co(2) atoms to form CoZr3Mn3Co6 cuboctahedra that share corners with six equivalent Co(1)Zr4Mn2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5MnCo6 cuboctahedra, corners with six equivalent Co(4)Zr6Co6 cuboctahedra, edges with six equivalent Co(3)Zr3Mn3Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Mn2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5MnCo6 cuboctahedra. In the fourth Co site, Co(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Co(1), and three equivalent Co(2) atoms to form CoZr6Co6 cuboctahedra that share corners with six equivalent Co(3)Zr3Mn3Co6 cuboctahedra, corners with six equivalent Co(1)Zr4Mn2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5MnCo6 cuboctahedra, edges with six equivalent Co(4)Zr6Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Mn2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5MnCo6 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3MnCo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   4.807
_cell_length_c   8.309
_cell_angle_alpha   106.816
_cell_angle_beta   73.184
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   156.739
_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
  Zr  Zr0  1  0.377  0.623  0.869  1.0
  Zr  Zr1  1  0.990  0.010  0.031  1.0
  Zr  Zr2  1  0.507  0.493  0.479  1.0
  Mn  Mn3  1  0.864  0.136  0.409  1.0
  Co  Co4  1  0.437  0.563  0.187  1.0
  Co  Co5  1  0.940  0.060  0.678  1.0
  Co  Co6  1  0.437  0.062  0.187  1.0
  Co  Co7  1  0.940  0.559  0.678  1.0
  Co  Co8  1  0.189  0.811  0.432  1.0
  Co  Co9  1  0.689  0.311  0.933  1.0
  Co  Co10  1  0.938  0.563  0.187  1.0
  Co  Co11  1  0.441  0.060  0.678  1.0
[/CIF]
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The structure described by Zr3MnCo8 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Mn(1), three equivalent Co(2), three equivalent Co(4), and six equivalent Co(1) atoms. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mn(1), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. Mn(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Mn(1), one Co(3), one Co(4), and four equivalent Co(1) atoms to form CoZr4Mn2Co6 cuboctahedra that share corners with two equivalent Co(3)Zr3Mn3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(1)Zr4Mn2Co6 cuboctahedra, corners with ten equivalent Co(2)Zr5MnCo6 cuboctahedra, edges with two equivalent Co(1)Zr4Mn2Co6 cuboctahedra, edges with four equivalent Co(2)Zr5MnCo6 cuboctahedra, faces with three equivalent Co(3)Zr3Mn3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(2)Zr5MnCo6 cuboctahedra, and faces with eight equivalent Co(1)Zr4Mn2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mn(1), one Co(3), one Co(4), and four equivalent Co(2) atoms to form distorted CoZr5MnCo6 cuboctahedra that share corners with two equivalent Co(3)Zr3Mn3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(2)Zr5MnCo6 cuboctahedra, corners with ten equivalent Co(1)Zr4Mn2Co6 cuboctahedra, edges with two equivalent Co(2)Zr5MnCo6 cuboctahedra, edges with four equivalent Co(1)Zr4Mn2Co6 cuboctahedra, faces with three equivalent Co(3)Zr3Mn3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(1)Zr4Mn2Co6 cuboctahedra, and faces with eight equivalent Co(2)Zr5MnCo6 cuboctahedra. In the third Co site, Co(3) is bonded to three equivalent Zr(3), three equivalent Mn(1), three equivalent Co(1), and three equivalent Co(2) atoms to form CoZr3Mn3Co6 cuboctahedra that share corners with six equivalent Co(1)Zr4Mn2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5MnCo6 cuboctahedra, corners with six equivalent Co(4)Zr6Co6 cuboctahedra, edges with six equivalent Co(3)Zr3Mn3Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Mn2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5MnCo6 cuboctahedra. In the fourth Co site, Co(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Co(1), and three equivalent Co(2) atoms to form CoZr6Co6 cuboctahedra that share corners with six equivalent Co(3)Zr3Mn3Co6 cuboctahedra, corners with six equivalent Co(1)Zr4Mn2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5MnCo6 cuboctahedra, edges with six equivalent Co(4)Zr6Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Mn2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5MnCo6 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3MnCo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   4.807
_cell_length_c   8.309
_cell_angle_alpha   106.816
_cell_angle_beta   73.184
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   156.739
_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
  Zr  Zr0  1  0.377  0.623  0.869  1.0
  Zr  Zr1  1  0.990  0.010  0.031  1.0
  Zr  Zr2  1  0.507  0.493  0.479  1.0
  Mn  Mn3  1  0.864  0.136  0.409  1.0
  Co  Co4  1  0.437  0.563  0.187  1.0
  Co  Co5  1  0.940  0.060  0.678  1.0
  Co  Co6  1  0.437  0.062  0.187  1.0
  Co  Co7  1  0.940  0.559  0.678  1.0
  Co  Co8  1  0.189  0.811  0.432  1.0
  Co  Co9  1  0.689  0.311  0.933  1.0
  Co  Co10  1  0.938  0.563  0.187  1.0
  Co  Co11  1  0.441  0.060  0.678  1.0
[/CIF]
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