data_Zr2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiMo
_chemical_formula_sum   'Zr2 Si1 Mo1'
_cell_volume   75.22
_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  Zr2  1  0.81  0.0  0.35  1.0
  Zr  Zr3  1  0.0  0.0  0.22  1.0
  Si  Si1  1  0.0  0.0  0.35  1.0
  Mo  Mo0  1  0.81  0.0  0.04  1.0

data_Zr2SiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiMo
_chemical_formula_sum   'Zr2 Si1 Mo1'
_cell_volume   75.22
_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  0.22  1.0
  Zr  Zr1  1  0.81  0.0  0.35  1.0
  Si  Si2  1  0.0  0.0  0.35  1.0
  Mo  Mo3  1  0.81  0.0  0.04  1.0

Zr Zr Si Mo
Zr2MoSi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2MoSi cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Si(1) atom. The Zr(1)-Si(1) bond length is 0.56 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Si(1) atom. The Zr(2)-Mo(1) bond length is 1.68 Å. The Zr(2)-Si(1) bond length is 1.06 Å. Mo(1) is bonded in a single-bond geometry to one Zr(2) atom. Si(1) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom.