data_ZrCrCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrCu4
_chemical_formula_sum   'Zr1 Cr1 Cu4'
_cell_volume   84.87
_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  Zr5  1  0.23  0.23  0.23  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.36  0.36  0.61  1.0
  Cu  Cu2  1  0.36  0.61  0.36  1.0
  Cu  Cu3  1  0.61  0.36  0.36  1.0
  Cu  Cu4  1  0.61  0.61  0.61  1.0

data_ZrCrCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCrCu4
_chemical_formula_sum   'Zr3 Cr3 Cu12'
_cell_volume   254.61
_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  0.77  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  9  0.08  0.16  0.55  1.0
  Cu  Cu3  3  0.0  0.0  0.39  1.0

Zr Cr Cu Cu Cu Cu
ZrCrCu4 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 13-coordinate geometry to four equivalent Cr(1), three equivalent Cu(2), and six equivalent Cu(1) atoms. There is one shorter (2.80 Å) and three longer (3.10 Å) Zr(1)-Cr(1) bond lengths. All Zr(1)-Cu(2) bond lengths are 2.90 Å. There are three shorter (2.58 Å) and three longer (2.69 Å) Zr(1)-Cu(1) bond lengths. Cr(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. All Cr(1)-Cu(1) bond lengths are 2.55 Å. All Cr(1)-Cu(2) bond lengths are 2.93 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Cr(1), and three equivalent Cu(1) atoms. All Cu(2)-Cu(1) bond lengths are 2.10 Å. In the second Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1), one Cr(1), one Cu(2), and two equivalent Cu(1) atoms. Both Cu(1)-Cu(1) bond lengths are 1.21 Å.