data_CaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlIr2
_chemical_formula_sum   'Ca1 Tl1 Ir2'
_cell_volume   79.13
_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  0.54  1.0
  Tl  Tl3  1  0.54  0.54  0.91  1.0
  Ir  Ir1  1  0.54  0.54  0.28  1.0
  Ir  Ir2  1  0.0  0.0  0.85  1.0

data_CaTlIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTlIr2
_chemical_formula_sum   'Ca2 Tl2 Ir4'
_cell_volume   158.25
_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  0.54  1.0
  Tl  Tl1  2  0.04  0.5  0.91  1.0
  Ir  Ir2  2  0.0  0.0  0.85  1.0
  Ir  Ir3  2  0.04  0.5  0.28  1.0

Ca Tl Ir Ir
Ca Tl Ir Ir 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 0 o + o 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 2 2 + o o 2 2 o + o 
CaIr2Tl crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 1-coordinate geometry to one Ir(2) and four equivalent Ir(1) atoms. The Ca(1)-Ir(2) bond length is 2.56 Å. There are a spread of Ca(1)-Ir(1) bond distances ranging from 2.98-3.20 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Ir(1), and one Tl(1) atom. All Ir(1)-Ir(1) bond lengths are 3.07 Å. The Ir(1)-Tl(1) bond length is 3.09 Å. In the second Ir site, Ir(2) is bonded to one Ca(1) and four equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing IrCaTl4 trigonal bipyramids. There are a spread of Ir(2)-Tl(1) bond distances ranging from 2.08-2.39 Å. Tl(1) is bonded in a 5-coordinate geometry to one Ir(1) and four equivalent Ir(2) atoms.