data_Zr2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiMo
_chemical_formula_sum   'Zr2 Si1 Mo1'
_cell_volume   72.93
_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  0.0  0.26  0.78  1.0
  Zr  Zr3  1  0.26  0.0  0.78  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.26  0.26  0.0  1.0

data_Zr2SiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2SiMo
_chemical_formula_sum   'Zr4 Si2 Mo2'
_cell_volume   145.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.13  0.13  0.78  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.26  0.0  0.0  1.0

Zr Zr Si Mo
Zr Zr Si Mo 0 2 o o + 0 1 o o o 0 3 o o + 1 2 o o + 1 3 o o + 2 3 o o o 
Zr2MoSi is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr2MoSi clusters. Zr(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Si(1) atom. The Zr(1)-Mo(1) bond length is 1.42 Å. The Zr(1)-Si(1) bond length is 1.42 Å. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. Si(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms.