data_Zr3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Mo
_chemical_formula_sum   'Zr3 Mo1'
_cell_volume   84.0
_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  Zr1  1  0.52  0.21  0.57  1.0
  Zr  Zr2  1  0.52  0.79  0.57  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.03  0.0  0.0  1.0

data_Zr3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   111.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Mo
_chemical_formula_sum   'Zr3 Mo1'
_cell_volume   84.0
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.57  0.52  0.21  1.0
  Zr  Zr2  1  0.57  0.52  0.79  1.0
  Mo  Mo3  1  0.0  0.03  0.0  1.0

Zr Zr Zr Mo
Zr3Mo crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to two equivalent Zr(2) and two equivalent Mo(1) atoms. There is one shorter (2.26 Å) and one longer (3.10 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.78 Å) and one longer (3.00 Å) Zr(1)-Mo(1) bond length. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), and two equivalent Mo(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.13 Å. There is one shorter (2.78 Å) and one longer (3.00 Å) Zr(2)-Zr(3) bond length. There is one shorter (3.46 Å) and one longer (3.64 Å) Zr(2)-Mo(1) bond length. In the third Zr site, Zr(3) is bonded in a single-bond geometry to two equivalent Zr(2) and one Mo(1) atom. The Zr(3)-Mo(1) bond length is 0.18 Å. Mo(1) is bonded in a single-bond geometry to one Zr(3), two equivalent Zr(1), and two equivalent Zr(2) atoms.