data_CaTi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   3.22
_cell_angle_alpha   104.13
_cell_angle_beta   104.13
_cell_angle_gamma   118.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Bi
_chemical_formula_sum   'Ca1 Ti2 Bi1'
_cell_volume   93.71
_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  Ca1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.81  0.63  0.41  1.0
  Ti  Ti3  1  0.81  0.37  0.41  1.0
  Bi  Bi0  1  0.15  0.0  0.0  1.0

data_CaTi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.55
_cell_length_c   6.13
_cell_angle_alpha   116.22
_cell_angle_beta   104.13
_cell_angle_gamma   92.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Bi
_chemical_formula_sum   'Ca1 Ti2 Bi1'
_cell_volume   93.71
_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
  Ti  Ti1  1  0.04  0.63  0.44  1.0
  Ti  Ti2  1  0.78  0.37  0.18  1.0
  Bi  Bi3  1  0.0  0.0  0.15  1.0

Ca Ti Ti Bi
CaTi2Bi crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to one Ti(2), two equivalent Ti(1), and one Bi(1) atom. The Ca(1)-Ti(2) bond length is 3.17 Å. There is one shorter (2.10 Å) and one longer (2.83 Å) Ca(1)-Ti(1) bond length. The Ca(1)-Bi(1) bond length is 0.91 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(2), and one Bi(1) atom. The Ti(1)-Ti(2) bond length is 1.59 Å. The Ti(1)-Bi(1) bond length is 2.13 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Bi(1) atom. The Ti(2)-Bi(1) bond length is 3.25 Å. Bi(1) is bonded in a single-bond geometry to one Ca(1), one Ti(1), and one Ti(2) atom.