data_ScMo4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMo4Ir
_chemical_formula_sum   'Sc1 Mo4 Ir1'
_cell_volume   101.91
_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
  Sc  Sc5  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.77  0.77  0.65  1.0
  Mo  Mo2  1  0.77  0.65  0.77  1.0
  Mo  Mo3  1  0.65  0.77  0.77  1.0
  Mo  Mo4  1  0.65  0.65  0.65  1.0
  Ir  Ir0  1  0.85  0.85  0.85  1.0

data_ScMo4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScMo4Ir
_chemical_formula_sum   'Sc3 Mo12 Ir3'
_cell_volume   305.72
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  9  0.08  0.04  0.27  1.0
  Mo  Mo2  3  0.0  0.0  0.35  1.0
  Ir  Ir3  3  0.0  0.0  0.15  1.0

Sc Mo Mo Mo Mo Ir
Sc Mo Mo Mo Mo Ir 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ScMo4Ir crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted single-bond geometry to three equivalent Mo(1) and one Ir(1) atom. All Sc(1)-Mo(1) bond lengths are 2.77 Å. The Sc(1)-Ir(1) bond length is 1.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Sc(1), one Mo(2), two equivalent Mo(1), and one Ir(1) atom. The Mo(1)-Mo(2) bond length is 1.13 Å. Both Mo(1)-Mo(1) bond lengths are 0.65 Å. The Mo(1)-Ir(1) bond length is 1.66 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. Ir(1) is bonded in a single-bond geometry to one Sc(1) and three equivalent Mo(1) atoms.