data_BaZrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrOs
_chemical_formula_sum   'Ba1 Zr1 Os1'
_cell_volume   76.15
_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  0.68  0.68  0.68  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.36  0.36  0.36  1.0

data_BaZrOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrOs
_chemical_formula_sum   'Ba3 Zr3 Os3'
_cell_volume   228.46
_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  0.32  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Os  Os2  3  0.0  0.0  0.64  1.0

Ba Zr Os
Ba Zr Os 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 
BaZrOs is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to four equivalent Zr(1) and four equivalent Os(1) atoms to form distorted BaZr4Os4 hexagonal bipyramids that share corners with six equivalent Zr(1)Ba4Os3 hexagonal pyramids, corners with six equivalent Os(1)Ba4Zr3 hexagonal pyramids, edges with twelve equivalent Ba(1)Zr4Os4 hexagonal bipyramids, edges with three equivalent Zr(1)Ba4Os3 hexagonal pyramids, and edges with three equivalent Os(1)Ba4Zr3 hexagonal pyramids. There are three shorter (2.75 Å) and one longer (3.70 Å) Ba(1)-Zr(1) bond length. There are three shorter (2.75 Å) and one longer (3.70 Å) Ba(1)-Os(1) bond length. Zr(1) is bonded to four equivalent Ba(1) and three equivalent Os(1) atoms to form distorted ZrBa4Os3 hexagonal pyramids that share corners with six equivalent Ba(1)Zr4Os4 hexagonal bipyramids, corners with four equivalent Os(1)Ba4Zr3 hexagonal pyramids, corners with six equivalent Zr(1)Ba4Os3 hexagonal pyramids, edges with three equivalent Ba(1)Zr4Os4 hexagonal bipyramids, edges with six equivalent Zr(1)Ba4Os3 hexagonal pyramids, and edges with six equivalent Os(1)Ba4Zr3 hexagonal pyramids. All Zr(1)-Os(1) bond lengths are 2.77 Å. Os(1) is bonded to four equivalent Ba(1) and three equivalent Zr(1) atoms to form OsBa4Zr3 hexagonal pyramids that share corners with six equivalent Ba(1)Zr4Os4 hexagonal bipyramids, corners with four equivalent Zr(1)Ba4Os3 hexagonal pyramids, corners with six equivalent Os(1)Ba4Zr3 hexagonal pyramids, edges with three equivalent Ba(1)Zr4Os4 hexagonal bipyramids, edges with six equivalent Zr(1)Ba4Os3 hexagonal pyramids, and edges with six equivalent Os(1)Ba4Zr3 hexagonal pyramids.