data_Zr5Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   8.3
_cell_length_c   8.3
_cell_angle_alpha   22.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cr
_chemical_formula_sum   'Zr5 Cr1'
_cell_volume   131.47
_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  Zr1  1  0.54  0.0  0.69  1.0
  Zr  Zr2  1  0.0  0.0  0.75  1.0
  Zr  Zr3  1  0.54  0.0  0.31  1.0
  Zr  Zr4  1  0.0  0.0  0.5  1.0
  Zr  Zr5  1  0.54  0.0  0.76  1.0
  Cr  Cr0  1  0.0  0.0  0.03  1.0

data_Zr5Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.07
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   101.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cr
_chemical_formula_sum   'Zr5 Cr1'
_cell_volume   131.47
_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  0.24  0.54  0.24  1.0
  Zr  Zr1  1  0.25  0.0  0.25  1.0
  Zr  Zr2  1  0.31  0.54  0.31  1.0
  Zr  Zr3  1  0.5  0.0  0.5  1.0
  Zr  Zr4  1  0.69  0.54  0.69  1.0
  Cr  Cr5  1  0.97  0.0  0.97  1.0

Zr Zr Zr Zr Zr Cr
Zr Zr Zr Zr Zr Cr 0 4 o o o 0 1 + o o 0 2 o o o 1 4 - o o 1 3 o o o 1 5 o o + 2 5 o o o 2 5 + o o 2 3 o o o 2 3 + o o 2 2 o + - 
Zr5Cr1 crystallizes in the triclinic P1 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(3) and one Zr(5) atom. The Zr(1)-Zr(3) bond length is 3.13 Å. The Zr(1)-Zr(5) bond length is 0.64 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(4) and one Cr(1) atom. The Zr(2)-Zr(4) bond length is 2.04 Å. The Zr(2)-Cr(1) bond length is 2.32 Å. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Zr(3), two equivalent Zr(4), and two equivalent Cr(1) atoms. Both Zr(3)-Zr(3) bond lengths are 3.18 Å. There is one shorter (2.84 Å) and one longer (3.15 Å) Zr(3)-Zr(4) bond length. There is one shorter (3.32 Å) and one longer (3.60 Å) Zr(3)-Cr(1) bond length. In the fourth Zr site, Zr(4) is bonded in a 1-coordinate geometry to one Zr(2) and two equivalent Zr(3) atoms. In the fifth Zr site, Zr(5) is bonded in a single-bond geometry to one Zr(1) atom. Cr(1) is bonded in a distorted single-bond geometry to one Zr(2) and two equivalent Zr(3) atoms.