data_BaMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Ir
_chemical_formula_sum   'Ba1 Mo2 Ir1'
_cell_volume   75.24
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.47  0.0  0.55  1.0
  Mo  Mo3  1  0.0  0.47  0.55  1.0
  Ir  Ir1  1  0.47  0.47  0.0  1.0

data_BaMo2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMo2Ir
_chemical_formula_sum   'Ba2 Mo4 Ir2'
_cell_volume   150.48
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Mo  Mo1  4  0.23  0.23  0.55  1.0
  Ir  Ir2  2  0.47  0.0  0.0  1.0

Ba Mo Mo Ir
Ba Mo Mo Ir 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 0 o o + 0 3 o o o 1 2 o o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 1 1 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + 2 2 o o + 3 3 o o + 
BaMo2Ir crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Mo(1) and four equivalent Ir(1) atoms. There are a spread of Ba(1)-Mo(1) bond distances ranging from 2.69-3.13 Å. There are a spread of Ba(1)-Ir(1) bond distances ranging from 3.25-3.72 Å. Mo(1) is bonded in a 3-coordinate geometry to four equivalent Ba(1) and four equivalent Ir(1) atoms. There are a spread of Mo(1)-Ir(1) bond distances ranging from 2.69-3.13 Å. Ir(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), eight equivalent Mo(1), and two equivalent Ir(1) atoms. Both Ir(1)-Ir(1) bond lengths are 3.09 Å.