data_SrMg4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg4Mo
_chemical_formula_sum   'Sr1 Mg4 Mo1'
_cell_volume   148.01
_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  Sr5  1  0.0  0.0  0.0  1.0
  Mg  Mg0  1  0.24  0.24  0.16  1.0
  Mg  Mg1  1  0.24  0.16  0.24  1.0
  Mg  Mg2  1  0.16  0.24  0.24  1.0
  Mg  Mg3  1  0.16  0.16  0.16  1.0
  Mo  Mo4  1  0.3  0.3  0.3  1.0

data_SrMg4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   14.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrMg4Mo
_chemical_formula_sum   'Sr3 Mg12 Mo3'
_cell_volume   444.03
_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  0.0  1.0
  Mg  Mg1  9  0.05  0.03  0.79  1.0
  Mg  Mg2  3  0.0  0.0  0.84  1.0
  Mo  Mo3  3  0.0  0.0  0.7  1.0

Sr Mg Mg Mg Mg Mo
SrMg4Mo crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 4-coordinate geometry to one Mg(2) and three equivalent Mo(1) atoms. The Sr(1)-Mg(2) bond length is 2.33 Å. All Sr(1)-Mo(1) bond lengths are 3.47 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to one Mg(2), two equivalent Mg(1), and one Mo(1) atom. The Mg(1)-Mg(2) bond length is 0.78 Å. Both Mg(1)-Mg(1) bond lengths are 0.45 Å. The Mg(1)-Mo(1) bond length is 1.29 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Sr(1) and three equivalent Mg(1) atoms. Mo(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Mg(1) atoms.