data_YTaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTaCu2
_chemical_formula_sum   'Y1 Ta1 Cu2'
_cell_volume   70.88
_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
  Y  Y3  1  0.28  0.28  0.28  1.0
  Ta  Ta2  1  0.93  0.93  0.93  1.0
  Cu  Cu0  1  0.64  0.64  0.64  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_YTaCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTaCu2
_chemical_formula_sum   'Y3 Ta3 Cu6'
_cell_volume   212.63
_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
  Y  Y0  3  0.0  0.0  0.72  1.0
  Ta  Ta1  3  0.0  0.0  0.07  1.0
  Cu  Cu2  3  0.0  0.0  -0.0  1.0
  Cu  Cu3  3  0.0  0.0  0.36  1.0

Y Ta Cu Cu
Y Ta Cu Cu 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 + o o 1 2 o + o 1 2 o o + 2 3 o + + 2 3 + o + 2 3 + + o 
YTaCu2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 10-coordinate geometry to three equivalent Ta(1), three equivalent Cu(1), and four equivalent Cu(2) atoms. All Y(1)-Ta(1) bond lengths are 2.70 Å. All Y(1)-Cu(1) bond lengths are 2.70 Å. There are three shorter (2.74 Å) and one longer (3.24 Å) Y(1)-Cu(2) bond length. Ta(1) is bonded in a single-bond geometry to three equivalent Y(1), one Cu(2), and four equivalent Cu(1) atoms. The Ta(1)-Cu(2) bond length is 0.83 Å. There are three shorter (2.74 Å) and one longer (3.24 Å) Ta(1)-Cu(1) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to three equivalent Y(1), four equivalent Ta(1), and three equivalent Cu(2) atoms. All Cu(1)-Cu(2) bond lengths are 2.70 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to four equivalent Y(1), one Ta(1), and three equivalent Cu(1) atoms.