data_BaReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReOs
_chemical_formula_sum   'Ba1 Re1 Os1'
_cell_volume   70.44
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.64  0.64  0.64  1.0
  Os  Os1  1  0.28  0.28  0.28  1.0

data_BaReOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaReOs
_chemical_formula_sum   'Ba3 Re3 Os3'
_cell_volume   211.33
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.36  1.0
  Os  Os2  3  0.0  0.0  0.72  1.0

Ba Re Os
Ba Re Os 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
BaReOs crystallizes in the trigonal R3m space group. Ba(1) is bonded to three equivalent Re(1) and four equivalent Os(1) atoms to form distorted BaRe3Os4 hexagonal pyramids that share corners with three equivalent Os(1)Ba4Re3 hexagonal pyramids, corners with six equivalent Ba(1)Re3Os4 hexagonal pyramids, edges with three equivalent Os(1)Ba4Re3 hexagonal pyramids, and edges with six equivalent Ba(1)Re3Os4 hexagonal pyramids. All Ba(1)-Re(1) bond lengths are 2.69 Å. There are three shorter (2.75 Å) and one longer (3.16 Å) Ba(1)-Os(1) bond length. Re(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ba(1) and three equivalent Os(1) atoms. All Re(1)-Os(1) bond lengths are 2.69 Å. Os(1) is bonded to four equivalent Ba(1) and three equivalent Re(1) atoms to form OsBa4Re3 hexagonal pyramids that share corners with three equivalent Ba(1)Re3Os4 hexagonal pyramids, corners with six equivalent Os(1)Ba4Re3 hexagonal pyramids, edges with three equivalent Ba(1)Re3Os4 hexagonal pyramids, and edges with six equivalent Os(1)Ba4Re3 hexagonal pyramids.