data_Zn2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   141.96
_cell_angle_beta   141.96
_cell_angle_gamma   54.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BMo
_chemical_formula_sum   'Zn2 B1 Mo1'
_cell_volume   50.78
_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
  Zn  Zn2  1  0.0  0.67  0.27  1.0
  Zn  Zn3  1  0.67  0.0  0.27  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.55  1.0

data_Zn2BMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   117.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2BMo
_chemical_formula_sum   'Zn4 B2 Mo2'
_cell_volume   101.57
_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
  Zn  Zn0  4  0.34  0.34  0.4  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.45  1.0

Zn Zn B Mo
MoZn2B crystallizes in the monoclinic Cm space group. Mo(1) is bonded in an L-shaped geometry to two equivalent Zn(1) and two equivalent B(1) atoms. Both Mo(1)-Zn(1) bond lengths are 1.04 Å. There is one shorter (2.31 Å) and one longer (2.81 Å) Mo(1)-B(1) bond length. Zn(1) is bonded in a single-bond geometry to one Mo(1) and two equivalent B(1) atoms. There is one shorter (2.49 Å) and one longer (2.61 Å) Zn(1)-B(1) bond length. B(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1) and four equivalent Zn(1) atoms.