data_LaZr2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63
_cell_length_b   10.63
_cell_length_c   10.63
_cell_angle_alpha   18.55
_cell_angle_beta   18.55
_cell_angle_gamma   18.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Sb
_chemical_formula_sum   'La1 Zr2 Sb1'
_cell_volume   106.34
_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  0.64  1.0
  Zr  Zr2  1  0.0  0.0  0.04  1.0
  Zr  Zr3  1  0.0  0.0  0.07  1.0
  Sb  Sb1  1  0.0  0.0  0.27  1.0

data_LaZr2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   3.43
_cell_length_c   10.63
_cell_angle_alpha   90.0
_cell_angle_beta   100.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2Sb
_chemical_formula_sum   'La2 Zr4 Sb2'
_cell_volume   212.69
_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  0.36  1.0
  Zr  Zr1  2  -0.0  0.0  0.93  1.0
  Zr  Zr2  2  -0.0  0.0  0.96  1.0
  Sb  Sb3  2  -0.0  0.0  0.73  1.0

La Zr Zr Sb
La Zr Zr Sb 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
LaZr2Sb crystallizes in the monoclinic Cm space group. La(1) is bonded to six equivalent La(1), one Zr(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing LaLa6ZrSb hexagonal bipyramids. All La(1)-La(1) bond lengths are 3.43 Å. The La(1)-Zr(1) bond length is 4.29 Å. The La(1)-Sb(1) bond length is 3.90 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 Zr(2) atom. The Zr(1)-Zr(2) bond length is 0.33 Å. In the second Zr site, Zr(2) is bonded in a linear geometry to one Zr(1) and one Sb(1) atom. The Zr(2)-Sb(1) bond length is 2.11 Å. Sb(1) is bonded in a single-bond geometry to one La(1) and one Zr(2) atom.