data_ZrCrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrIr
_chemical_formula_sum   'Zr1 Cr1 Ir1'
_cell_volume   48.26
_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  Zr2  1  0.0  0.63  0.68  1.0
  Cr  Cr0  1  0.0  0.0  0.17  1.0
  Ir  Ir1  1  0.41  0.81  0.15  1.0

data_ZrCrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrIr
_chemical_formula_sum   'Zr1 Cr1 Ir1'
_cell_volume   48.26
_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  0.63  0.68  1.0
  Cr  Cr1  1  0.0  0.0  0.17  1.0
  Ir  Ir2  1  0.41  0.81  0.15  1.0

Zr Cr Ir
Zr Cr Ir 0 0 + + o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 o - o 
ZrCrIr crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 8-coordinate geometry to six equivalent Zr(1), one Cr(1), and one Ir(1) atom. All Zr(1)-Zr(1) bond lengths are 2.82 Å. The Zr(1)-Cr(1) bond length is 3.71 Å. The Zr(1)-Ir(1) bond length is 3.40 Å. Cr(1) is bonded in a 3-coordinate geometry to one Zr(1) and three equivalent Ir(1) atoms. There are a spread of Cr(1)-Ir(1) bond distances ranging from 1.48-2.00 Å. Ir(1) is bonded in a 3-coordinate geometry to one Zr(1) and three equivalent Cr(1) atoms.