data_CaTlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   4.91
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlIn2
_chemical_formula_sum   'Ca1 Tl1 In2'
_cell_volume   121.0
_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  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.47  1.0
  In  In1  1  0.78  0.45  0.73  1.0
  In  In2  1  0.78  0.45  0.2  1.0

data_CaTlIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.91
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlIn2
_chemical_formula_sum   'Ca1 Tl1 In2'
_cell_volume   121.0
_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  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.47  1.0
  In  In2  1  0.78  0.45  0.2  1.0
  In  In3  1  0.78  0.45  0.73  1.0

Ca Tl In In
Ca Tl In In 0 2 - - - 0 2 - o - 0 3 - - o 0 3 - o o 0 0 + o o 0 1 o o o 0 1 o o - 1 3 - - o 1 3 - o o 1 2 - - o 1 2 - o o 1 1 + o o 2 2 + o o 2 3 o o o 2 3 o o + 3 3 + o o 
CaTlIn2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to two equivalent Tl(1), two equivalent In(1), and two equivalent In(2) atoms. There is one shorter (3.25 Å) and one longer (3.68 Å) Ca(1)-Tl(1) bond length. There is one shorter (2.99 Å) and one longer (3.35 Å) Ca(1)-In(1) bond length. There is one shorter (2.75 Å) and one longer (3.13 Å) Ca(1)-In(2) bond length. Tl(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Tl(1), two equivalent In(1), and two equivalent In(2) atoms. Both Tl(1)-Tl(1) bond lengths are 3.56 Å. There is one shorter (2.99 Å) and one longer (3.35 Å) Tl(1)-In(1) bond length. There is one shorter (2.99 Å) and one longer (3.35 Å) Tl(1)-In(2) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Tl(1) atoms. In the second In site, In(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Tl(1) atoms.