data_Mg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Os
_chemical_formula_sum   'Mg4 Os2'
_cell_volume   98.29
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.58  0.75  0.75  1.0
  Mg  Mg1  1  0.75  0.58  0.75  1.0
  Mg  Mg2  1  0.75  0.75  0.58  1.0
  Mg  Mg3  1  0.58  0.58  0.58  1.0
  Os  Os4  1  0.83  0.83  0.83  1.0
  Os  Os5  1  0.0  0.0  0.0  1.0

data_Mg2Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2Os
_chemical_formula_sum   'Mg12 Os6'
_cell_volume   294.87
_cell_formula_units_Z   6
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
  Mg  Mg0  9  0.11  0.06  0.31  1.0
  Mg  Mg1  3  0.0  0.0  0.42  1.0
  Os  Os2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.17  1.0

Mg Mg Mg Mg Os Os
Mg2Os crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), one Os(1), and one Os(2) atom. The Mg(1)-Mg(2) bond length is 1.51 Å. Both Mg(1)-Mg(1) bond lengths are 0.87 Å. The Mg(1)-Os(1) bond length is 1.85 Å. The Mg(1)-Os(2) bond length is 2.51 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Os(1) atoms. All Mg(2)-Os(1) bond lengths are 3.16 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), and one Os(2) atom. The Os(1)-Os(2) bond length is 2.14 Å. In the second Os site, Os(2) is bonded in a distorted trigonal pyramidal geometry to three equivalent Mg(1) and one Os(1) atom.