data_PmCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmCr2Au
_chemical_formula_sum   'Pm1 Cr2 Au1'
_cell_volume   72.46
_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  Pm3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.96  0.96  0.96  1.0
  Cr  Cr2  1  0.65  0.65  0.65  1.0
  Au  Au0  1  0.31  0.31  0.31  1.0

data_PmCr2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PmCr2Au
_chemical_formula_sum   'Pm3 Cr6 Au3'
_cell_volume   217.39
_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  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.04  1.0
  Cr  Cr2  3  0.0  0.0  0.35  1.0
  Au  Au3  3  0.0  0.0  0.69  1.0

Pm Cr Cr Au
PmCr2Au crystallizes in the trigonal R3m space group. Pm(1) is bonded in a single-bond geometry to one Cr(1), three equivalent Cr(2), and four equivalent Au(1) atoms. The Pm(1)-Cr(1) bond length is 0.42 Å. All Pm(1)-Cr(2) bond lengths are 2.71 Å. There are three shorter (2.72 Å) and one longer (3.54 Å) Pm(1)-Au(1) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Pm(1) and three equivalent Au(1) atoms. All Cr(1)-Au(1) bond lengths are 2.71 Å. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to three equivalent Pm(1) and three equivalent Au(1) atoms. All Cr(2)-Au(1) bond lengths are 2.71 Å. Au(1) is bonded in a distorted q6 geometry to four equivalent Pm(1), three equivalent Cr(1), and three equivalent Cr(2) atoms.