data_Mg2FeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeOs
_chemical_formula_sum   'Mg2 Fe1 Os1'
_cell_volume   61.65
_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
  Mg  Mg1  1  0.57  0.57  0.57  1.0
  Mg  Mg2  1  0.7  0.7  0.7  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.14  0.14  0.14  1.0

data_Mg2FeOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2FeOs
_chemical_formula_sum   'Mg6 Fe3 Os3'
_cell_volume   184.95
_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
  Mg  Mg0  3  0.0  0.0  0.3  1.0
  Mg  Mg1  3  0.0  0.0  0.43  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.86  1.0

Mg Mg Fe Os
Mg Mg Fe Os 0 1 o o o 2 3 o o o 
Mg2OsFe crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Mg(2), three equivalent Os(1), and three equivalent Fe(1) atoms. The Mg(1)-Mg(2) bond length is 1.47 Å. All Mg(1)-Os(1) bond lengths are 2.78 Å. All Mg(1)-Fe(1) bond lengths are 2.78 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Mg(1) atom. Os(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1) and one Fe(1) atom. The Os(1)-Fe(1) bond length is 1.47 Å. Fe(1) is bonded in a single-bond geometry to three equivalent Mg(1) and one Os(1) atom.