data_CaBi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Os
_chemical_formula_sum   'Ca1 Bi2 Os1'
_cell_volume   98.0
_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  Ca2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.41  0.0  0.79  1.0
  Bi  Bi1  1  0.41  0.0  0.43  1.0
  Os  Os3  1  0.0  0.0  0.11  1.0

data_CaBi2Os
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaBi2Os
_chemical_formula_sum   'Ca1 Bi2 Os1'
_cell_volume   98.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ca0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.41  0.0  0.43  1.0
  Bi  Bi2  1  0.41  0.0  0.79  1.0
  Os  Os3  1  0.0  0.0  0.11  1.0

Ca Bi Bi Os
Ca Bi Bi Os 0 3 o o o 0 1 o o - 0 1 - o - 1 2 o o o 2 3 o o o 2 3 + o o 2 2 o + o 2 2 + o o 
CaOsBi2 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a distorted single-bond geometry to one Os(1) and two equivalent Bi(1) atoms. The Ca(1)-Os(1) bond length is 0.94 Å. There is one shorter (2.21 Å) and one longer (2.65 Å) Ca(1)-Bi(1) bond length. Os(1) is bonded in a single-bond geometry to one Ca(1) and two equivalent Bi(2) atoms. There is one shorter (2.99 Å) and one longer (3.32 Å) Os(1)-Bi(2) bond length. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted L-shaped geometry to two equivalent Ca(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.96 Å. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to two equivalent Os(1), one Bi(1), and four equivalent Bi(2) atoms. All Bi(2)-Bi(2) bond lengths are 3.45 Å.