data_CaBi4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi4Os
_chemical_formula_sum   'Ca1 Bi4 Os1'
_cell_volume   185.83
_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
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.66  0.4  0.4  1.0
  Bi  Bi1  1  0.4  0.4  0.66  1.0
  Bi  Bi2  1  0.4  0.66  0.4  1.0
  Bi  Bi3  1  0.66  0.66  0.66  1.0
  Os  Os5  1  0.26  0.26  0.26  1.0

data_CaBi4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBi4Os
_chemical_formula_sum   'Ca3 Bi12 Os3'
_cell_volume   557.48
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  9  0.09  0.18  0.51  1.0
  Bi  Bi2  3  0.0  0.0  0.34  1.0
  Os  Os3  3  0.0  0.0  0.74  1.0

Ca Bi Bi Bi Bi Os
CaOsBi4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Os(1), three equivalent Bi(1), and three equivalent Bi(2) atoms. All Ca(1)-Os(1) bond lengths are 3.85 Å. All Ca(1)-Bi(1) bond lengths are 3.61 Å. All Ca(1)-Bi(2) bond lengths are 3.70 Å. Os(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Bi(1) atoms. All Os(1)-Bi(1) bond lengths are 3.24 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one Ca(1), one Os(1), one Bi(2), and two equivalent Bi(1) atoms. The Bi(1)-Bi(2) bond length is 2.94 Å. Both Bi(1)-Bi(1) bond lengths are 1.70 Å. In the second Bi site, Bi(2) is bonded in a distorted trigonal planar geometry to three equivalent Ca(1) and three equivalent Bi(1) atoms.