data_Zr9Co4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51
_cell_length_b   8.51
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Co4Mo
_chemical_formula_sum   'Zr18 Co8 Mo2'
_cell_volume   532.84
_cell_formula_units_Z   2
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  Zr10  1  0.26  0.6  0.78  1.0
  Zr  Zr11  1  0.4  0.38  0.78  1.0
  Zr  Zr12  1  0.11  0.38  0.78  1.0
  Zr  Zr13  1  0.0  0.77  0.53  1.0
  Zr  Zr14  1  0.86  0.99  0.53  1.0
  Zr  Zr15  1  0.14  0.99  0.53  1.0
  Zr  Zr16  1  0.86  0.99  0.72  1.0
  Zr  Zr17  1  0.0  0.77  0.72  1.0
  Zr  Zr18  1  0.14  0.99  0.72  1.0
  Zr  Zr19  1  0.4  0.38  0.97  1.0
  Zr  Zr20  1  0.26  0.6  0.97  1.0
  Zr  Zr21  1  0.11  0.38  0.97  1.0
  Zr  Zr22  1  0.0  0.77  0.37  1.0
  Zr  Zr23  1  0.39  0.99  0.37  1.0
  Zr  Zr24  1  0.61  0.99  0.37  1.0
  Zr  Zr25  1  0.26  0.6  0.12  1.0
  Zr  Zr26  1  0.86  0.38  0.12  1.0
  Zr  Zr27  1  0.65  0.38  0.12  1.0
  Co  Co0  1  0.0  0.47  0.37  1.0
  Co  Co1  1  0.98  0.63  0.37  1.0
  Co  Co2  1  0.02  0.63  0.37  1.0
  Co  Co3  1  0.26  0.9  0.12  1.0
  Co  Co4  1  0.27  0.74  0.12  1.0
  Co  Co5  1  0.24  0.74  0.12  1.0
  Co  Co6  1  0.0  0.0  0.25  1.0
  Co  Co7  1  0.0  0.0  0.0  1.0
  Mo  Mo8  1  0.26  0.46  0.37  1.0
  Mo  Mo9  1  0.0  0.91  0.12  1.0

data_Zr9Co4Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.49
_cell_length_b   8.51
_cell_length_c   8.51
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Co4Mo
_chemical_formula_sum   'Zr18 Co8 Mo2'
_cell_volume   532.84
_cell_formula_units_Z   2
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  0.12  0.26  0.6  1.0
  Zr  Zr1  1  0.12  0.65  0.38  1.0
  Zr  Zr2  1  0.12  0.86  0.38  1.0
  Zr  Zr3  1  0.37  0.0  0.77  1.0
  Zr  Zr4  1  0.37  0.39  0.99  1.0
  Zr  Zr5  1  0.37  0.61  0.99  1.0
  Zr  Zr6  1  0.53  0.0  0.77  1.0
  Zr  Zr7  1  0.53  0.14  0.99  1.0
  Zr  Zr8  1  0.53  0.86  0.99  1.0
  Zr  Zr9  1  0.72  0.0  0.77  1.0
  Zr  Zr10  1  0.72  0.14  0.99  1.0
  Zr  Zr11  1  0.72  0.86  0.99  1.0
  Zr  Zr12  1  0.78  0.11  0.38  1.0
  Zr  Zr13  1  0.78  0.26  0.6  1.0
  Zr  Zr14  1  0.78  0.4  0.38  1.0
  Zr  Zr15  1  0.97  0.11  0.38  1.0
  Zr  Zr16  1  0.97  0.26  0.6  1.0
  Zr  Zr17  1  0.97  0.4  0.38  1.0
  Co  Co18  1  0.0  0.0  0.0  1.0
  Co  Co19  1  0.12  0.24  0.74  1.0
  Co  Co20  1  0.12  0.26  0.9  1.0
  Co  Co21  1  0.12  0.27  0.74  1.0
  Co  Co22  1  0.25  0.0  0.0  1.0
  Co  Co23  1  0.37  0.0  0.47  1.0
  Co  Co24  1  0.37  0.02  0.63  1.0
  Co  Co25  1  0.37  0.98  0.63  1.0
  Mo  Mo26  1  0.12  0.0  0.91  1.0
  Mo  Mo27  1  0.37  0.26  0.46  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Co Co Co Co Co Co Co Co Mo Mo
Zr9MoCo4 crystallizes in the triclinic P1 space group. There are eighteen inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted L-shaped geometry to one Zr(11) and one Zr(3) atom. The Zr(1)-Zr(11) bond length is 1.61 Å. The Zr(1)-Zr(3) bond length is 1.65 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Zr(10) atom. The Zr(2)-Zr(10) bond length is 1.61 Å. In the third Zr site, Zr(3) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(12) atom. The Zr(3)-Zr(12) bond length is 1.61 Å. In the fourth Zr site, Zr(4) is bonded in a 5-coordinate geometry to one Zr(13), one Zr(6), one Zr(8), one Co(2), and one Co(3) atom. The Zr(4)-Zr(13) bond length is 1.34 Å. The Zr(4)-Zr(6) bond length is 1.65 Å. The Zr(4)-Zr(8) bond length is 1.61 Å. The Zr(4)-Co(2) bond length is 1.71 Å. The Zr(4)-Co(3) bond length is 1.81 Å. In the fifth Zr site, Zr(5) is bonded in a 2-coordinate geometry to one Zr(7) and one Co(7) atom. The Zr(5)-Zr(7) bond length is 1.61 Å. The Zr(5)-Co(7) bond length is 2.65 Å. In the sixth Zr site, Zr(6) is bonded in a 2-coordinate geometry to one Zr(4) and one Zr(9) atom. The Zr(6)-Zr(9) bond length is 1.61 Å. In the seventh Zr site, Zr(7) is bonded in a 2-coordinate geometry to one Zr(5) and one Co(8) atom. The Zr(7)-Co(8) bond length is 2.65 Å. In the eighth Zr site, Zr(8) is bonded in a distorted L-shaped geometry to one Zr(4) and one Zr(9) atom. The Zr(8)-Zr(9) bond length is 1.65 Å. In the ninth Zr site, Zr(9) is bonded in a 3-coordinate geometry to one Zr(6), one Zr(8), and one Co(8) atom. The Zr(9)-Co(8) bond length is 2.70 Å. In the tenth Zr site, Zr(10) is bonded in a 1-coordinate geometry to one Zr(12), one Zr(18), and one Zr(2) atom. The Zr(10)-Zr(12) bond length is 2.39 Å. The Zr(10)-Zr(18) bond length is 2.53 Å. In the eleventh Zr site, Zr(11) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(12), one Zr(16), one Co(5), and one Co(6) atom. The Zr(11)-Zr(12) bond length is 1.65 Å. The Zr(11)-Zr(16) bond length is 1.34 Å. The Zr(11)-Co(5) bond length is 1.71 Å. The Zr(11)-Co(6) bond length is 1.81 Å. In the twelfth Zr site, Zr(12) is bonded in a 6-coordinate geometry to one Zr(10), one Zr(11), one Zr(16), one Zr(17), one Zr(3), and one Co(8) atom. The Zr(12)-Zr(16) bond length is 2.11 Å. The Zr(12)-Zr(17) bond length is 2.54 Å. The Zr(12)-Co(8) bond length is 2.92 Å. In the thirteenth Zr site, Zr(13) is bonded in a distorted single-bond geometry to one Zr(4) and one Co(2) atom. The Zr(13)-Co(2) bond length is 1.07 Å. In the fourteenth Zr site, Zr(14) is bonded in a 1-coordinate geometry to one Zr(15) and one Co(4) atom. The Zr(14)-Zr(15) bond length is 1.82 Å. The Zr(14)-Co(4) bond length is 2.34 Å. In the fifteenth Zr site, Zr(15) is bonded in a 1-coordinate geometry to one Zr(14) atom. In the sixteenth Zr site, Zr(16) is bonded in a distorted single-bond geometry to one Zr(11), one Zr(12), one Mo(1), and one Co(5) atom. The Zr(16)-Mo(1) bond length is 2.43 Å. The Zr(16)-Co(5) bond length is 1.07 Å. In the seventeenth Zr site, Zr(17) is bonded in a 1-coordinate geometry to one Zr(12), one Zr(18), and one Co(1) atom. The Zr(17)-Zr(18) bond length is 1.82 Å. The Zr(17)-Co(1) bond length is 2.34 Å. In the eighteenth Zr site, Zr(18) is bonded in a 2-coordinate geometry to one Zr(10) and one Zr(17) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Zr(16) and one Co(1) atom. The Mo(1)-Co(1) bond length is 2.24 Å. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Co(4), one Co(7), and one Co(8) atom. The Mo(2)-Co(4) bond length is 2.24 Å. The Mo(2)-Co(7) bond length is 1.28 Å. The Mo(2)-Co(8) bond length is 1.28 Å. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted trigonal non-coplanar geometry to one Zr(17), one Mo(1), and one Co(3) atom. The Co(1)-Co(3) bond length is 1.31 Å. In the second Co site, Co(2) is bonded in a distorted bent 120 degrees geometry to one Zr(13), one Zr(4), and one Co(3) atom. The Co(2)-Co(3) bond length is 0.33 Å. In the third Co site, Co(3) is bonded in a single-bond geometry to one Zr(4), one Co(1), and one Co(2) atom. In the fourth Co site, Co(4) is bonded in a distorted trigonal non-coplanar geometry to one Zr(14), one Mo(2), and one Co(6) atom. The Co(4)-Co(6) bond length is 1.31 Å. In the fifth Co site, Co(5) is bonded in a distorted bent 120 degrees geometry to one Zr(11), one Zr(16), and one Co(6) atom. The Co(5)-Co(6) bond length is 0.33 Å. In the sixth Co site, Co(6) is bonded in a single-bond geometry to one Zr(11), one Co(4), and one Co(5) atom. In the seventh Co site, Co(7) is bonded in a distorted single-bond geometry to one Zr(5) and one Mo(2) atom. In the eighth Co site, Co(8) is bonded in a distorted single-bond geometry to one Zr(12), one Zr(7), one Zr(9), and one Mo(2) atom.