data_LaZr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2In
_chemical_formula_sum   'La1 Zr2 In1'
_cell_volume   101.59
_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  La1  1  0.0  0.0  0.86  1.0
  Zr  Zr2  1  0.62  0.62  0.57  1.0
  Zr  Zr3  1  0.62  0.62  0.15  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_LaZr2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2In
_chemical_formula_sum   'La2 Zr4 In2'
_cell_volume   203.17
_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  0.86  1.0
  Zr  Zr1  2  0.12  0.5  0.15  1.0
  Zr  Zr2  2  0.12  0.5  0.57  1.0
  In  In3  2  0.0  0.0  0.0  1.0

La Zr Zr In
La Zr Zr In 0 3 o o + 0 1 o - o 0 1 - o o 0 1 - - o 1 1 + o o 1 1 o + o 2 3 o + o 2 3 + o o 2 3 + + o 
LaZr2In crystallizes in the monoclinic Cm space group. La(1) is bonded in a single-bond geometry to four equivalent Zr(1) and one In(1) atom. There are a spread of La(1)-Zr(1) bond distances ranging from 3.28-3.96 Å. The La(1)-In(1) bond length is 1.36 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to four equivalent La(1), one Zr(2), and four equivalent Zr(1) atoms. The Zr(1)-Zr(2) bond length is 4.17 Å. All Zr(1)-Zr(1) bond lengths are 3.23 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Zr(1) and one In(1) atom. The Zr(2)-In(1) bond length is 2.25 Å. In(1) is bonded in a distorted single-bond geometry to one La(1) and one Zr(2) atom.