data_ZrSb2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.86
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSb2Cl
_chemical_formula_sum   'Zr1 Sb2 Cl1'
_cell_volume   100.84
_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
  Zr  Zr3  1  0.0  0.0  0.48  1.0
  Sb  Sb1  1  0.88  0.93  0.02  1.0
  Sb  Sb2  1  0.88  0.93  0.94  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZrSb2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.86
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSb2Cl
_chemical_formula_sum   'Zr1 Sb2 Cl1'
_cell_volume   100.84
_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
  Zr  Zr0  1  0.0  0.0  0.48  1.0
  Sb  Sb1  1  0.88  0.93  0.02  1.0
  Sb  Sb2  1  0.88  0.93  0.94  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Sb Sb Cl
Zr Sb Sb Cl 0 1 - - o 0 1 - - + 0 2 - - - 0 2 - - o 0 0 + o o 0 0 o + o 0 3 o o o 0 3 o o + 1 3 + + o 1 2 o o - 
ZrSb2Cl crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent Zr(1), one Sb(1), one Sb(2), and one Cl(1) atom. There are two shorter (3.76 Å) and two longer (3.86 Å) Zr(1)-Zr(1) bond lengths. The Zr(1)-Sb(1) bond length is 3.25 Å. The Zr(1)-Sb(2) bond length is 3.25 Å. The Zr(1)-Cl(1) bond length is 3.33 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Zr(1), one Sb(2), and one Cl(1) atom. The Sb(1)-Sb(2) bond length is 0.54 Å. The Sb(1)-Cl(1) bond length is 0.55 Å. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Zr(1), one Sb(1), and one Cl(1) atom. The Sb(2)-Cl(1) bond length is 0.68 Å. Cl(1) is bonded in a 2-coordinate geometry to one Zr(1), one Sb(1), and one Sb(2) atom.