data_Zr4Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49
_cell_length_b   8.49
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Mo5
_chemical_formula_sum   'Zr8 Mo10'
_cell_volume   337.42
_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  0.0  0.0  0.7  1.0
  Zr  Zr11  1  0.0  0.0  0.0  1.0
  Zr  Zr12  1  0.37  0.0  0.06  1.0
  Zr  Zr13  1  0.31  0.65  0.06  1.0
  Zr  Zr14  1  0.56  0.7  0.06  1.0
  Zr  Zr15  1  0.12  0.0  0.35  1.0
  Zr  Zr16  1  0.44  0.7  0.35  1.0
  Zr  Zr17  1  0.69  0.65  0.35  1.0
  Mo  Mo0  1  0.63  0.0  0.06  1.0
  Mo  Mo1  1  0.68  0.28  0.06  1.0
  Mo  Mo2  1  0.93  0.07  0.06  1.0
  Mo  Mo3  1  0.85  0.0  0.35  1.0
  Mo  Mo4  1  0.07  0.07  0.35  1.0
  Mo  Mo5  1  0.32  0.28  0.35  1.0
  Mo  Mo6  1  0.0  0.9  0.7  1.0
  Mo  Mo7  1  0.24  0.45  0.0  1.0
  Mo  Mo8  1  0.24  0.45  0.7  1.0
  Mo  Mo9  1  0.0  0.9  0.0  1.0

data_Zr4Mo5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   8.49
_cell_length_c   8.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Mo5
_chemical_formula_sum   'Zr8 Mo10'
_cell_volume   337.42
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.06  0.31  0.65  1.0
  Zr  Zr2  1  0.06  0.37  0.0  1.0
  Zr  Zr3  1  0.06  0.56  0.7  1.0
  Zr  Zr4  1  0.35  0.12  0.0  1.0
  Zr  Zr5  1  0.35  0.44  0.7  1.0
  Zr  Zr6  1  0.35  0.69  0.65  1.0
  Zr  Zr7  1  0.7  0.0  0.0  1.0
  Mo  Mo8  1  0.0  -0.0  0.9  1.0
  Mo  Mo9  1  0.0  0.24  0.45  1.0
  Mo  Mo10  1  0.06  0.63  0.0  1.0
  Mo  Mo11  1  0.06  0.68  0.28  1.0
  Mo  Mo12  1  0.06  0.93  0.07  1.0
  Mo  Mo13  1  0.35  0.07  0.07  1.0
  Mo  Mo14  1  0.35  0.32  0.28  1.0
  Mo  Mo15  1  0.35  0.85  0.0  1.0
  Mo  Mo16  1  0.7  -0.0  0.9  1.0
  Mo  Mo17  1  0.7  0.24  0.45  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Zr4Mo5 crystallizes in the triclinic P1 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Mo(4) and one Mo(7) atom. The Zr(1)-Mo(4) bond length is 2.27 Å. The Zr(1)-Mo(7) bond length is 0.84 Å. In the second Zr site, Zr(2) is bonded in a bent 150 degrees geometry to one Mo(10) and one Mo(3) atom. The Zr(2)-Mo(10) bond length is 0.84 Å. The Zr(2)-Mo(3) bond length is 1.09 Å. In the third Zr site, Zr(3) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), and one Mo(6) atom. The Zr(3)-Mo(1) bond length is 2.22 Å. The Zr(3)-Mo(2) bond length is 2.52 Å. The Zr(3)-Mo(6) bond length is 3.10 Å. In the fourth Zr site, Zr(4) is bonded in a single-bond geometry to one Zr(5), one Zr(7), and one Mo(8) atom. The Zr(4)-Zr(5) bond length is 1.91 Å. The Zr(4)-Zr(7) bond length is 1.86 Å. The Zr(4)-Mo(8) bond length is 1.54 Å. In the fifth Zr site, Zr(5) is bonded in a 5-coordinate geometry to one Zr(4), one Zr(7), one Zr(8), one Mo(1), and one Mo(8) atom. The Zr(5)-Zr(7) bond length is 1.88 Å. The Zr(5)-Zr(8) bond length is 2.08 Å. The Zr(5)-Mo(1) bond length is 2.30 Å. The Zr(5)-Mo(8) bond length is 2.45 Å. In the sixth Zr site, Zr(6) is bonded in a single-bond geometry to one Mo(5) and one Mo(6) atom. The Zr(6)-Mo(5) bond length is 0.84 Å. The Zr(6)-Mo(6) bond length is 2.13 Å. In the seventh Zr site, Zr(7) is bonded in a 3-coordinate geometry to one Zr(4), one Zr(5), one Zr(8), one Mo(6), and one Mo(9) atom. The Zr(7)-Zr(8) bond length is 2.29 Å. The Zr(7)-Mo(6) bond length is 3.15 Å. The Zr(7)-Mo(9) bond length is 2.71 Å. In the eighth Zr site, Zr(8) is bonded in a 7-coordinate geometry to one Zr(5), one Zr(7), one Mo(10), one Mo(2), one Mo(4), one Mo(6), and one Mo(7) atom. The Zr(8)-Mo(10) bond length is 3.09 Å. The Zr(8)-Mo(2) bond length is 3.52 Å. The Zr(8)-Mo(4) bond length is 2.55 Å. The Zr(8)-Mo(6) bond length is 3.14 Å. The Zr(8)-Mo(7) bond length is 3.09 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted water-like geometry to one Zr(3), one Zr(5), and one Mo(2) atom. The Mo(1)-Mo(2) bond length is 2.21 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(8), and one Mo(1) atom. In the third Mo site, Mo(3) is bonded in a single-bond geometry to one Zr(2) and one Mo(4) atom. The Mo(3)-Mo(4) bond length is 1.71 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(8), one Mo(3), and one Mo(5) atom. The Mo(4)-Mo(5) bond length is 1.64 Å. In the fifth Mo site, Mo(5) is bonded in a single-bond geometry to one Zr(6), one Mo(4), and one Mo(6) atom. The Mo(5)-Mo(6) bond length is 1.95 Å. In the sixth Mo site, Mo(6) is bonded in a 7-coordinate geometry to one Zr(3), one Zr(6), one Zr(7), one Zr(8), one Mo(5), one Mo(8), and one Mo(9) atom. The Mo(6)-Mo(8) bond length is 2.64 Å. The Mo(6)-Mo(9) bond length is 2.64 Å. In the seventh Mo site, Mo(7) is bonded in a single-bond geometry to one Zr(1) and one Zr(8) atom. In the eighth Mo site, Mo(8) is bonded in a distorted single-bond geometry to one Zr(4), one Zr(5), one Mo(6), and one Mo(9) atom. The Mo(8)-Mo(9) bond length is 1.60 Å. In the ninth Mo site, Mo(9) is bonded in a 2-coordinate geometry to one Zr(7), one Mo(6), and one Mo(8) atom. In the tenth Mo site, Mo(10) is bonded in a single-bond geometry to one Zr(2) and one Zr(8) atom.