data_LaY2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.91
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Zr
_chemical_formula_sum   'La1 Y2 Zr1'
_cell_volume   122.08
_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  0.76  0.45  0.2  1.0
  Y  Y1  1  0.0  0.0  0.03  1.0
  Y  Y2  1  0.76  0.45  0.88  1.0
  Zr  Zr3  1  0.0  0.0  0.5  1.0

data_LaY2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.91
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Zr
_chemical_formula_sum   'La1 Y2 Zr1'
_cell_volume   122.08
_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  0.76  0.45  0.2  1.0
  Y  Y1  1  0.0  0.0  0.03  1.0
  Y  Y2  1  0.76  0.45  0.88  1.0
  Zr  Zr3  1  0.0  0.0  0.5  1.0

La Y Y Zr
LaY2Zr crystallizes in the triclinic P1 space group. La(1) is bonded in a 1-coordinate geometry to one Y(2), four equivalent Y(1), and two equivalent Zr(1) atoms. The La(1)-Y(2) bond length is 2.27 Å. There are a spread of La(1)-Y(1) bond distances ranging from 2.69-3.98 Å. There is one shorter (3.18 Å) and one longer (3.51 Å) La(1)-Zr(1) bond length. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 12-coordinate geometry to four equivalent La(1), two equivalent Y(1), four equivalent Y(2), and two equivalent Zr(1) atoms. Both Y(1)-Y(1) bond lengths are 3.52 Å. There are a spread of Y(1)-Y(2) bond distances ranging from 2.59-3.91 Å. There is one shorter (3.36 Å) and one longer (3.72 Å) Y(1)-Zr(1) bond length. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one La(1), four equivalent Y(1), and two equivalent Zr(1) atoms. There is one shorter (3.61 Å) and one longer (3.91 Å) Y(2)-Zr(1) bond length. Zr(1) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Y(1), two equivalent Y(2), and two equivalent Zr(1) atoms. Both Zr(1)-Zr(1) bond lengths are 3.52 Å.