data_BaZrTlOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTlOs
_chemical_formula_sum   'Ba1 Zr1 Tl1 Os1'
_cell_volume   93.39
_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  0.8  0.8  0.8  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.6  0.6  0.6  1.0
  Os  Os1  1  0.4  0.4  0.4  1.0

data_BaZrTlOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrTlOs
_chemical_formula_sum   'Ba3 Zr3 Tl3 Os3'
_cell_volume   280.18
_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  0.2  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.4  1.0
  Os  Os3  3  0.0  0.0  0.6  1.0

Ba Zr Tl Os
Ba Zr Tl Os 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 + + + 0 1 + + o 0 1 o + + 0 1 + o + 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + 
BaZrOsTl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to four equivalent Zr(1), three equivalent Os(1), and one Tl(1) atom. There is one shorter (2.49 Å) and three longer (3.38 Å) Ba(1)-Zr(1) bond lengths. All Ba(1)-Os(1) bond lengths are 3.05 Å. The Ba(1)-Tl(1) bond length is 2.49 Å. Zr(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), three equivalent Os(1), and three equivalent Tl(1) atoms. All Zr(1)-Os(1) bond lengths are 3.06 Å. All Zr(1)-Tl(1) bond lengths are 3.05 Å. Os(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Zr(1), and one Tl(1) atom. The Os(1)-Tl(1) bond length is 2.49 Å. Tl(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Zr(1), and one Os(1) atom.