data_LaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2
_chemical_formula_sum   'La2 Zr4'
_cell_volume   159.55
_cell_formula_units_Z   2
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  0.05  0.94  1.0
  La  La1  1  0.64  0.53  0.65  1.0
  Zr  Zr2  1  0.0  0.0  0.29  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Zr  Zr4  1  0.0  0.05  0.65  1.0
  Zr  Zr5  1  0.64  0.53  0.94  1.0

data_LaZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2
_chemical_formula_sum   'La2 Zr4'
_cell_volume   159.55
_cell_formula_units_Z   2
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  0.05  0.94  1.0
  La  La1  1  0.64  0.53  0.65  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.29  1.0
  Zr  Zr4  1  0.0  0.05  0.65  1.0
  Zr  Zr5  1  0.64  0.53  0.94  1.0

La La Zr Zr Zr Zr
La La Zr Zr Zr Zr 0 3 o o + 0 2 o o + 0 4 o o o 1 5 o o o 2 4 o o o 2 3 o o o 3 4 o o - 3 5 - - - 
LaZr2 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Zr(2) and one Zr(3) atom. The La(1)-Zr(2) bond length is 0.50 Å. The La(1)-Zr(3) bond length is 1.92 Å. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Zr(4) and three equivalent Zr(3) atoms. The La(2)-Zr(4) bond length is 1.92 Å. There are a spread of La(2)-Zr(3) bond distances ranging from 2.46-3.81 Å. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Zr(2) and one Zr(3) atom. The Zr(1)-Zr(2) bond length is 1.92 Å. The Zr(1)-Zr(3) bond length is 2.35 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one La(1) and one Zr(1) atom. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to one La(1), three equivalent La(2), and one Zr(1) atom. In the fourth Zr site, Zr(4) is bonded in a distorted single-bond geometry to one La(2) atom.