data_Zr2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrIr
_chemical_formula_sum   'Zr2 Cr1 Ir1'
_cell_volume   67.56
_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  0.23  0.23  0.23  1.0
  Zr  Zr3  1  0.62  0.62  0.62  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.85  0.85  0.85  1.0

data_Zr2CrIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2CrIr
_chemical_formula_sum   'Zr6 Cr3 Ir3'
_cell_volume   202.69
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.38  1.0
  Zr  Zr1  3  0.0  0.0  0.77  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.15  1.0

Zr Zr Cr Ir
Zr2CrIr crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to three equivalent Zr(2), four equivalent Cr(1), and three equivalent Ir(1) atoms. All Zr(1)-Zr(2) bond lengths are 2.70 Å. There is one shorter (2.61 Å) and three longer (2.87 Å) Zr(1)-Cr(1) bond lengths. All Zr(1)-Ir(1) bond lengths are 2.70 Å. In the second Zr site, Zr(2) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent Cr(1), and four equivalent Ir(1) atoms. All Zr(2)-Cr(1) bond lengths are 2.70 Å. There is one shorter (2.61 Å) and three longer (2.87 Å) Zr(2)-Ir(1) bond lengths. Cr(1) is bonded in a distorted single-bond geometry to three equivalent Zr(2), four equivalent Zr(1), and one Ir(1) atom. The Cr(1)-Ir(1) bond length is 1.69 Å. Ir(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1), four equivalent Zr(2), and one Cr(1) atom.