data_PmZrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmZrIr2
_chemical_formula_sum   'Pm1 Zr1 Ir2'
_cell_volume   79.4
_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
  Pm  Pm2  1  0.41  0.41  0.41  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.71  0.71  0.71  1.0
  Ir  Ir1  1  0.12  0.12  0.12  1.0

data_PmZrIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PmZrIr2
_chemical_formula_sum   'Pm3 Zr3 Ir6'
_cell_volume   238.19
_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
  Pm  Pm0  3  0.0  0.0  0.59  1.0
  Zr  Zr1  3  0.0  0.0  -0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.29  1.0
  Ir  Ir3  3  0.0  0.0  0.88  1.0

Pm Zr Ir Ir
Pm Zr Ir Ir 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
PmZrIr2 is Heusler structured and crystallizes in the trigonal R3m space group. Pm(1) is bonded in a 11-coordinate geometry to three equivalent Zr(1), four equivalent Ir(1), and four equivalent Ir(2) atoms. All Pm(1)-Zr(1) bond lengths are 2.93 Å. There are three shorter (2.82 Å) and one longer (3.48 Å) Pm(1)-Ir(1) bond length. There are three shorter (2.82 Å) and one longer (3.48 Å) Pm(1)-Ir(2) bond length. Zr(1) is bonded in a single-bond geometry to three equivalent Pm(1), one Ir(2), and four equivalent Ir(1) atoms. The Zr(1)-Ir(2) bond length is 1.38 Å. There are three shorter (2.82 Å) and one longer (3.48 Å) Zr(1)-Ir(1) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Pm(1) and four equivalent Zr(1) atoms. In the second Ir site, Ir(2) is bonded in a single-bond geometry to four equivalent Pm(1) and one Zr(1) atom.