data_Zr9NiMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9NiMo4
_chemical_formula_sum   'Zr18 Ni2 Mo8'
_cell_volume   568.04
_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  0.42  0.61  0.93  1.0
  Zr  Zr1  1  0.64  0.52  0.93  1.0
  Zr  Zr2  1  0.2  0.52  0.93  1.0
  Zr  Zr3  1  0.0  0.05  0.47  1.0
  Zr  Zr4  1  0.78  0.13  0.47  1.0
  Zr  Zr5  1  0.22  0.13  0.47  1.0
  Zr  Zr6  1  0.0  0.05  0.73  1.0
  Zr  Zr7  1  0.78  0.13  0.73  1.0
  Zr  Zr8  1  0.22  0.13  0.73  1.0
  Zr  Zr9  1  0.42  0.61  0.67  1.0
  Zr  Zr10  1  0.64  0.52  0.67  1.0
  Zr  Zr11  1  0.2  0.52  0.67  1.0
  Zr  Zr12  1  0.0  0.02  0.3  1.0
  Zr  Zr13  1  0.34  0.14  0.3  1.0
  Zr  Zr14  1  0.66  0.14  0.3  1.0
  Zr  Zr15  1  0.42  0.63  0.1  1.0
  Zr  Zr16  1  0.08  0.51  0.1  1.0
  Zr  Zr17  1  0.75  0.51  0.1  1.0
  Ni  Ni18  1  0.42  0.55  0.3  1.0
  Ni  Ni19  1  0.0  0.1  0.1  1.0
  Mo  Mo20  1  0.0  0.68  0.3  1.0
  Mo  Mo21  1  0.96  0.81  0.3  1.0
  Mo  Mo22  1  0.04  0.81  0.3  1.0
  Mo  Mo23  1  0.42  0.97  0.1  1.0
  Mo  Mo24  1  0.46  0.84  0.1  1.0
  Mo  Mo25  1  0.38  0.84  0.1  1.0
  Mo  Mo26  1  0.0  0.0  0.0  1.0
  Mo  Mo27  1  0.0  0.0  0.2  1.0

data_Zr9NiMo4
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.4
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9NiMo4
_chemical_formula_sum   'Zr18 Ni2 Mo8'
_cell_volume   568.04
_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  0.1  0.08  0.51  1.0
  Zr  Zr1  1  0.1  0.42  0.63  1.0
  Zr  Zr2  1  0.1  0.75  0.51  1.0
  Zr  Zr3  1  0.3  0.0  0.02  1.0
  Zr  Zr4  1  0.3  0.34  0.14  1.0
  Zr  Zr5  1  0.3  0.66  0.14  1.0
  Zr  Zr6  1  0.47  0.0  0.05  1.0
  Zr  Zr7  1  0.47  0.22  0.13  1.0
  Zr  Zr8  1  0.47  0.78  0.13  1.0
  Zr  Zr9  1  0.67  0.2  0.52  1.0
  Zr  Zr10  1  0.67  0.42  0.61  1.0
  Zr  Zr11  1  0.67  0.64  0.52  1.0
  Zr  Zr12  1  0.73  0.0  0.05  1.0
  Zr  Zr13  1  0.73  0.22  0.13  1.0
  Zr  Zr14  1  0.73  0.78  0.13  1.0
  Zr  Zr15  1  0.93  0.2  0.52  1.0
  Zr  Zr16  1  0.93  0.42  0.61  1.0
  Zr  Zr17  1  0.93  0.64  0.52  1.0
  Ni  Ni18  1  0.1  0.0  0.1  1.0
  Ni  Ni19  1  0.3  0.42  0.55  1.0
  Mo  Mo20  1  0.0  0.0  0.0  1.0
  Mo  Mo21  1  0.1  0.38  0.84  1.0
  Mo  Mo22  1  0.1  0.42  0.97  1.0
  Mo  Mo23  1  0.1  0.46  0.84  1.0
  Mo  Mo24  1  0.2  0.0  0.0  1.0
  Mo  Mo25  1  0.3  0.0  0.68  1.0
  Mo  Mo26  1  0.3  0.04  0.81  1.0
  Mo  Mo27  1  0.3  0.96  0.81  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Ni Ni Mo Mo Mo Mo Mo Mo Mo Mo
Zr9Mo4Ni crystallizes in the triclinic P1 space group. There are eighteen inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Zr(10), one Zr(16), one Zr(2), one Zr(3), and one Mo(5) atom. The Zr(1)-Zr(10) bond length is 2.21 Å. The Zr(1)-Zr(16) bond length is 1.44 Å. The Zr(1)-Zr(2) bond length is 2.40 Å. The Zr(1)-Zr(3) bond length is 1.70 Å. The Zr(1)-Mo(5) bond length is 2.40 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(11), and one Zr(18) atom. The Zr(2)-Zr(11) bond length is 2.21 Å. The Zr(2)-Zr(18) bond length is 1.78 Å. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(12), one Zr(16), one Zr(17), one Mo(6), and one Ni(2) atom. The Zr(3)-Zr(12) bond length is 2.21 Å. The Zr(3)-Zr(16) bond length is 2.20 Å. The Zr(3)-Zr(17) bond length is 1.72 Å. The Zr(3)-Mo(6) bond length is 2.83 Å. The Zr(3)-Ni(2) bond length is 3.52 Å. In the fourth Zr site, Zr(4) is bonded in a 5-coordinate geometry to one Zr(13), one Zr(5), one Zr(6), one Zr(7), and one Mo(2) atom. The Zr(4)-Zr(13) bond length is 1.44 Å. The Zr(4)-Zr(5) bond length is 2.40 Å. The Zr(4)-Zr(6) bond length is 1.70 Å. The Zr(4)-Zr(7) bond length is 2.21 Å. The Zr(4)-Mo(2) bond length is 2.40 Å. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Zr(15), one Zr(4), and one Zr(8) atom. The Zr(5)-Zr(15) bond length is 1.78 Å. The Zr(5)-Zr(8) bond length is 2.21 Å. In the sixth Zr site, Zr(6) is bonded in a 6-coordinate geometry to one Zr(13), one Zr(14), one Zr(4), one Zr(9), one Mo(3), and one Ni(1) atom. The Zr(6)-Zr(13) bond length is 2.20 Å. The Zr(6)-Zr(14) bond length is 1.72 Å. The Zr(6)-Zr(9) bond length is 2.21 Å. The Zr(6)-Mo(3) bond length is 2.83 Å. The Zr(6)-Ni(1) bond length is 3.52 Å. In the seventh Zr site, Zr(7) is bonded in a 4-coordinate geometry to one Zr(4), one Zr(8), one Zr(9), and one Mo(7) atom. The Zr(7)-Zr(8) bond length is 2.40 Å. The Zr(7)-Zr(9) bond length is 1.70 Å. The Zr(7)-Mo(7) bond length is 2.29 Å. In the eighth Zr site, Zr(8) is bonded in an L-shaped geometry to one Zr(5) and one Zr(7) atom. In the ninth Zr site, Zr(9) is bonded in a 3-coordinate geometry to one Zr(6), one Zr(7), and one Mo(7) atom. The Zr(9)-Mo(7) bond length is 2.82 Å. In the tenth Zr site, Zr(10) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(11), one Zr(12), and one Ni(1) atom. The Zr(10)-Zr(11) bond length is 2.40 Å. The Zr(10)-Zr(12) bond length is 1.70 Å. The Zr(10)-Ni(1) bond length is 3.13 Å. In the eleventh Zr site, Zr(11) is bonded in an L-shaped geometry to one Zr(10) and one Zr(2) atom. In the twelfth Zr site, Zr(12) is bonded in a distorted L-shaped geometry to one Zr(10) and one Zr(3) atom. In the thirteenth Zr site, Zr(13) is bonded in a single-bond geometry to one Zr(4), one Zr(6), one Mo(2), and one Mo(8) atom. The Zr(13)-Mo(2) bond length is 1.73 Å. The Zr(13)-Mo(8) bond length is 0.86 Å. In the fourteenth Zr site, Zr(14) is bonded in a 2-coordinate geometry to one Zr(6) and one Mo(4) atom. The Zr(14)-Mo(4) bond length is 2.59 Å. In the fifteenth Zr site, Zr(15) is bonded in a 2-coordinate geometry to one Zr(5) and one Mo(4) atom. The Zr(15)-Mo(4) bond length is 2.55 Å. In the sixteenth Zr site, Zr(16) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), one Mo(5), and one Ni(1) atom. The Zr(16)-Mo(5) bond length is 1.73 Å. The Zr(16)-Ni(1) bond length is 1.81 Å. In the seventeenth Zr site, Zr(17) is bonded in a 4-coordinate geometry to one Zr(3), one Mo(1), one Mo(6), and one Ni(2) atom. The Zr(17)-Mo(1) bond length is 2.59 Å. The Zr(17)-Mo(6) bond length is 2.78 Å. The Zr(17)-Ni(2) bond length is 3.32 Å. In the eighteenth Zr site, Zr(18) is bonded in a 2-coordinate geometry to one Zr(2) and one Mo(1) atom. The Zr(18)-Mo(1) bond length is 2.55 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Zr(17), one Zr(18), and one Mo(3) atom. The Mo(1)-Mo(3) bond length is 1.01 Å. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Zr(13), one Zr(4), and one Mo(3) atom. The Mo(2)-Mo(3) bond length is 0.69 Å. In the third Mo site, Mo(3) is bonded in a distorted single-bond geometry to one Zr(6), one Mo(1), and one Mo(2) atom. In the fourth Mo site, Mo(4) is bonded in a 3-coordinate geometry to one Zr(14), one Zr(15), and one Mo(6) atom. The Mo(4)-Mo(6) bond length is 1.01 Å. In the fifth Mo site, Mo(5) is bonded in a water-like geometry to one Zr(1), one Zr(16), and one Mo(6) atom. The Mo(5)-Mo(6) bond length is 0.69 Å. In the sixth Mo site, Mo(6) is bonded in a 1-coordinate geometry to one Zr(17), one Zr(3), one Mo(4), and one Mo(5) atom. In the seventh Mo site, Mo(7) is bonded in a distorted bent 120 degrees geometry to one Zr(7), one Zr(9), and one Ni(2) atom. The Mo(7)-Ni(2) bond length is 1.23 Å. In the eighth Mo site, Mo(8) is bonded in a distorted bent 120 degrees geometry to one Zr(13) and one Ni(2) atom. The Mo(8)-Ni(2) bond length is 1.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Zr(10), one Zr(16), and one Zr(6) atom. In the second Ni site, Ni(2) is bonded in an L-shaped geometry to one Zr(17), one Zr(3), one Mo(7), and one Mo(8) atom.