data_BiMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo2Ir
_chemical_formula_sum   'Bi1 Mo2 Ir1'
_cell_volume   73.89
_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
  Bi  Bi0  1  0.61  0.61  0.55  1.0
  Mo  Mo2  1  0.61  0.61  0.04  1.0
  Mo  Mo3  1  0.0  0.0  0.44  1.0
  Ir  Ir1  1  0.0  0.0  0.65  1.0

data_BiMo2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiMo2Ir
_chemical_formula_sum   'Bi2 Mo4 Ir2'
_cell_volume   147.77
_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
  Bi  Bi0  2  0.11  0.5  0.55  1.0
  Mo  Mo1  2  0.0  0.0  0.44  1.0
  Mo  Mo2  2  0.11  0.5  0.04  1.0
  Ir  Ir3  2  0.0  0.0  0.65  1.0

Bi Mo Mo Ir
Bi Mo Mo Ir 0 2 + + o 0 3 + + o 0 1 o o + 0 1 o o o 1 3 o o - 1 3 o + - 1 3 + o - 1 3 + + - 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 o o o 
Mo2IrBi crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), four equivalent Mo(1), three equivalent Ir(1), and two equivalent Bi(1) atoms. There is one shorter (3.40 Å) and two longer (3.72 Å) Mo(1)-Mo(2) bond lengths. All Mo(1)-Mo(1) bond lengths are 3.22 Å. There is one shorter (3.28 Å) and two longer (3.61 Å) Mo(1)-Ir(1) bond lengths. There is one shorter (3.47 Å) and one longer (3.65 Å) Mo(1)-Bi(1) bond length. In the second Mo site, Mo(2) is bonded in a 1-coordinate geometry to three equivalent Mo(1), one Ir(1), and one Bi(1) atom. The Mo(2)-Ir(1) bond length is 1.46 Å. The Mo(2)-Bi(1) bond length is 1.92 Å. Ir(1) is bonded in a 2-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Bi(1) atom. The Ir(1)-Bi(1) bond length is 1.91 Å. Bi(1) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Ir(1) atom.