data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr3
_cell_volume   67.65
_cell_formula_units_Z   3
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  0.93  0.86  0.87  1.0
  Zr  Zr1  1  0.56  0.97  0.0  1.0
  Zr  Zr2  1  0.15  0.0  0.44  1.0

data_Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr3
_cell_volume   67.65
_cell_formula_units_Z   3
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  0.15  0.0  0.44  1.0
  Zr  Zr1  1  0.56  0.97  0.0  1.0
  Zr  Zr2  1  0.93  0.86  0.87  1.0

Zr Zr Zr
Zr Zr Zr 0 1 o o + 0 2 + + o 1 2 + + o 1 2 o + o 2 2 + + o 2 2 o + o 2 2 + o o 
Zr crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Zr(3) and two equivalent Zr(2) atoms. The Zr(1)-Zr(3) bond length is 3.26 Å. There is one shorter (1.69 Å) and one longer (2.12 Å) Zr(1)-Zr(2) bond length. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to two equivalent Zr(1) and two equivalent Zr(3) atoms. There is one shorter (3.49 Å) and one longer (3.70 Å) Zr(2)-Zr(3) bond length. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(2), and six equivalent Zr(3) atoms. All Zr(3)-Zr(3) bond lengths are 3.27 Å.