data_SrGaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrGaMo
_chemical_formula_sum   'Sr1 Ga1 Mo1'
_cell_volume   81.01
_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
  Sr  Sr2  1  0.43  0.43  0.43  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.15  0.15  0.15  1.0

data_SrGaMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrGaMo
_chemical_formula_sum   'Sr3 Ga3 Mo3'
_cell_volume   243.02
_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
  Sr  Sr0  3  0.0  0.0  0.57  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.85  1.0

Sr Ga Mo
Sr Ga Mo 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 1 2 o o o 
SrMoGa is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 7-coordinate geometry to four equivalent Mo(1) and three equivalent Ga(1) atoms. There are three shorter (2.87 Å) and one longer (3.37 Å) Sr(1)-Mo(1) bond length. All Sr(1)-Ga(1) bond lengths are 3.05 Å. Mo(1) is bonded in a 1-coordinate geometry to four equivalent Sr(1) and one Ga(1) atom. The Mo(1)-Ga(1) bond length is 1.80 Å. Ga(1) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one Mo(1) atom.