data_LaZr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81
_cell_length_b   9.81
_cell_length_c   9.81
_cell_angle_alpha   19.93
_cell_angle_beta   19.93
_cell_angle_gamma   19.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ru
_chemical_formula_sum   'La1 Zr2 Ru1'
_cell_volume   96.04
_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  0.42  1.0
  Zr  Zr2  1  0.0  0.0  0.77  1.0
  Zr  Zr3  1  0.0  0.0  0.07  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_LaZr2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.4
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   101.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2Ru
_chemical_formula_sum   'La2 Zr4 Ru2'
_cell_volume   192.07
_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  0.58  1.0
  Zr  Zr1  2  0.0  0.0  0.23  1.0
  Zr  Zr2  2  0.0  0.0  0.93  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

La Zr Zr Ru
LaZr2Ru crystallizes in the monoclinic Cm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to six La(1,1); one Zr(1); and one Zr(2) atom. All La(1)-La(1,1) bond lengths are 3.40 Å. The La(1)-Zr(1) bond length is 3.44 Å. The La(1)-Zr(2) bond length is 3.44 Å. In the second La site, La(1) is bonded in a 8-coordinate geometry to six La(1,1); one Zr(1); and one Zr(2) atom. Both La(1)-La(1) bond lengths are 3.40 Å. The La(1)-Zr(1) bond length is 3.44 Å. The La(1)-Zr(2) bond length is 3.44 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one La(1) and one Ru(1) atom. The Zr(1)-Ru(1) bond length is 2.23 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one La(1) and one Ru(1) atom. The Zr(2)-Ru(1) bond length is 0.71 Å. Ru(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Zr(2) atom.