data_LaZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.81
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   104.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrTi2
_chemical_formula_sum   'La1 Zr1 Ti2'
_cell_volume   92.09
_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
  La  La0  1  0.48  0.4  0.71  1.0
  Zr  Zr3  1  0.97  0.0  0.68  1.0
  Ti  Ti1  1  0.61  0.0  0.14  1.0
  Ti  Ti2  1  0.53  0.4  0.59  1.0

data_LaZrTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.81
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   104.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrTi2
_chemical_formula_sum   'La1 Zr1 Ti2'
_cell_volume   92.09
_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
  La  La0  1  0.48  0.4  0.71  1.0
  Zr  Zr1  1  0.97  0.0  0.68  1.0
  Ti  Ti2  1  0.53  0.4  0.59  1.0
  Ti  Ti3  1  0.61  0.0  0.14  1.0

La Zr Ti Ti
LaZrTi2 crystallizes in the triclinic P1 space group. La(1) is bonded in a single-bond geometry to one Zr(1), one Ti(2), and two equivalent Ti(1) atoms. The La(1)-Zr(1) bond length is 2.50 Å. The La(1)-Ti(2) bond length is 0.80 Å. There is one shorter (3.29 Å) and one longer (3.90 Å) La(1)-Ti(1) bond length. Zr(1) is bonded in a 2-coordinate geometry to one La(1), one Ti(2), and three equivalent Ti(1) atoms. The Zr(1)-Ti(2) bond length is 2.38 Å. There are a spread of Zr(1)-Ti(1) bond distances ranging from 3.12-3.39 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent La(1), three equivalent Zr(1), one Ti(2), and two equivalent Ti(1) atoms. The Ti(1)-Ti(2) bond length is 3.47 Å. Both Ti(1)-Ti(1) bond lengths are 3.15 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one La(1), one Zr(1), and one Ti(1) atom.