data_Ca2TiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   5.43
_cell_angle_alpha   112.93
_cell_angle_beta   112.93
_cell_angle_gamma   33.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiTe
_chemical_formula_sum   'Ca2 Ti1 Te1'
_cell_volume   117.85
_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  0.1  0.0  0.08  1.0
  Ca  Ca1  1  0.16  0.0  0.53  1.0
  Ti  Ti3  1  0.34  0.0  0.42  1.0
  Te  Te2  1  0.91  0.0  0.4  1.0

data_Ca2TiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.43
_cell_length_c   6.55
_cell_angle_alpha   112.93
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiTe
_chemical_formula_sum   'Ca2 Ti1 Te1'
_cell_volume   117.85
_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  0.08  0.1  1.0
  Ca  Ca1  1  0.0  0.53  0.16  1.0
  Ti  Ti2  1  0.0  0.42  0.34  1.0
  Te  Te3  1  0.0  0.4  0.91  1.0

Ca Ca Ti Te
Ca2TiTe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2TiTe cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Te(1) atom. The Ca(1)-Ti(1) bond length is 1.89 Å. The Ca(1)-Te(1) bond length is 2.50 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one Ti(1) and one Te(1) atom. The Ca(2)-Ti(1) bond length is 1.50 Å. The Ca(2)-Te(1) bond length is 1.51 Å. Ti(1) is bonded in an L-shaped geometry to one Ca(1) and one Ca(2) atom. Te(1) is bonded in a single-bond geometry to one Ca(1) and one Ca(2) atom.