data_LaYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23
_cell_length_b   11.23
_cell_length_c   11.23
_cell_angle_alpha   17.39
_cell_angle_beta   17.39
_cell_angle_gamma   17.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYZr2
_chemical_formula_sum   'La1 Y1 Zr2'
_cell_volume   110.38
_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  0.0  0.0  0.59  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.3  1.0
  Zr  Zr3  1  0.0  0.0  0.87  1.0

data_LaYZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaYZr2
_chemical_formula_sum   'La2 Y2 Zr4'
_cell_volume   220.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.41  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Zr  Zr2  2  0.0  0.0  0.13  1.0
  Zr  Zr3  2  0.0  0.0  0.7  1.0

La Y Zr Zr
LaYZr2 crystallizes in the monoclinic Cm space group. La(1) is bonded in a distorted linear geometry to one Zr(1) and one Zr(2) atom. The La(1)-Zr(1) bond length is 3.21 Å. The La(1)-Zr(2) bond length is 3.21 Å. Y(1) is bonded in a single-bond geometry to one Zr(1) and one Zr(2) atom. The Y(1)-Zr(1) bond length is 3.40 Å. The Y(1)-Zr(2) bond length is 1.42 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one La(1), one Y(1), and six equivalent Zr(1) atoms. All Zr(1)-Zr(1) bond lengths are 3.39 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one La(1) and one Y(1) atom.