data_ZrBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   25.02
_cell_angle_beta   25.02
_cell_angle_gamma   25.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBMo2
_chemical_formula_sum   'Zr1 B1 Mo2'
_cell_volume   61.55
_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  Zr3  1  0.0  0.0  1.0  1.0
  B  B0  1  0.0  0.0  0.47  1.0
  Mo  Mo1  1  0.0  0.0  0.85  1.0
  Mo  Mo2  1  0.0  0.0  0.79  1.0

data_ZrBMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   3.17
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrBMo2
_chemical_formula_sum   'Zr2 B2 Mo4'
_cell_volume   123.11
_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  2  -0.0  0.0  0.0  1.0
  B  B1  2  0.0  0.0  0.53  1.0
  Mo  Mo2  2  -0.0  0.0  0.21  1.0
  Mo  Mo3  2  0.0  0.0  0.15  1.0

Zr B Mo Mo
Zr B Mo Mo 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
ZrMo2B is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrMo2B clusters. Zr(1) is bonded in a single-bond geometry to one Mo(1) atom. The Zr(1)-Mo(1) bond length is 1.11 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a linear geometry to one Zr(1) and one Mo(2) atom. The Mo(1)-Mo(2) bond length is 0.44 Å. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to one Mo(1) and one B(1) atom. The Mo(2)-B(1) bond length is 2.29 Å. B(1) is bonded in a single-bond geometry to one Mo(2) atom.