data_CaTl2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Os
_chemical_formula_sum   'Ca1 Tl2 Os1'
_cell_volume   90.34
_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  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.72  0.72  0.45  1.0
  Tl  Tl3  1  0.72  0.72  0.23  1.0
  Os  Os1  1  0.0  0.0  0.84  1.0

data_CaTl2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2Os
_chemical_formula_sum   'Ca2 Tl4 Os2'
_cell_volume   180.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.22  0.5  0.23  1.0
  Tl  Tl2  2  0.22  0.5  0.45  1.0
  Os  Os3  2  0.0  0.0  0.84  1.0

Ca Tl Tl Os
CaOsTl2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted single-bond geometry to one Os(1) and three equivalent Tl(2) atoms. The Ca(1)-Os(1) bond length is 1.24 Å. There is one shorter (2.23 Å) and two longer (3.17 Å) Ca(1)-Tl(2) bond lengths. Os(1) is bonded in a single-bond geometry to one Ca(1) and one Tl(1) atom. The Os(1)-Tl(1) bond length is 3.29 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted bent 150 degrees geometry to one Os(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.71 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Tl(1) atom.