data_Bi3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Os
_chemical_formula_sum   'Bi3 Os1'
_cell_volume   99.35
_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
  Bi  Bi0  1  0.84  0.84  0.84  1.0
  Bi  Bi1  1  0.68  0.68  0.68  1.0
  Bi  Bi2  1  0.51  0.51  0.51  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_Bi3Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Bi3Os
_chemical_formula_sum   'Bi9 Os3'
_cell_volume   298.06
_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
  Bi  Bi0  3  0.0  0.0  0.16  1.0
  Bi  Bi1  3  0.0  0.0  0.32  1.0
  Bi  Bi2  3  0.0  0.0  0.49  1.0
  Os  Os3  3  0.0  0.0  0.0  1.0

Bi Bi Bi Os
Bi Bi Bi Os 0 1 o o o 0 3 + + + 1 2 o o o 
OsBi3 crystallizes in the trigonal R3m space group. Os(1) is bonded to one Bi(1) and three equivalent Bi(2) atoms to form distorted OsBi4 trigonal pyramids that share  a cornercorner with one Bi(2)Bi2Os3 trigonal bipyramid, corners with six equivalent Os(1)Bi4 trigonal pyramids, and edges with three equivalent Bi(3)Bi4 trigonal pyramids. The Os(1)-Bi(1) bond length is 2.06 Å. All Os(1)-Bi(2) bond lengths are 3.00 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted linear geometry to one Os(1), one Bi(2), and three equivalent Bi(3) atoms. The Bi(1)-Bi(2) bond length is 2.06 Å. All Bi(1)-Bi(3) bond lengths are 3.00 Å. In the second Bi site, Bi(2) is bonded to three equivalent Os(1), one Bi(1), and one Bi(3) atom to form BiBi2Os3 trigonal bipyramids that share corners with six equivalent Bi(2)Bi2Os3 trigonal bipyramids,  a cornercorner with one Os(1)Bi4 trigonal pyramid, and corners with three equivalent Bi(3)Bi4 trigonal pyramids. The Bi(2)-Bi(3) bond length is 2.06 Å. In the third Bi site, Bi(3) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form distorted BiBi4 trigonal pyramids that share corners with three equivalent Bi(2)Bi2Os3 trigonal bipyramids, corners with six equivalent Bi(3)Bi4 trigonal pyramids, and edges with three equivalent Os(1)Bi4 trigonal pyramids.