data_Y3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Cu
_chemical_formula_sum   'Y3 Cu1'
_cell_volume   105.91
_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  Y1  1  0.38  0.0  0.76  1.0
  Y  Y2  1  0.0  0.0  0.44  1.0
  Y  Y3  1  0.38  0.0  0.13  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Y3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Cu
_chemical_formula_sum   'Y3 Cu1'
_cell_volume   105.91
_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  Y0  1  0.0  0.0  0.44  1.0
  Y  Y1  1  0.38  0.0  0.13  1.0
  Y  Y2  1  0.38  0.0  0.76  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Y Y Y Cu
Y Y Y Cu 0 1 o o o 0 1 + o o 0 0 o + o 0 0 + o o 0 3 o o + 0 3 + o + 0 2 o o + 1 2 - o o 1 2 o o o 1 1 o + o 1 1 + o o 1 3 o o o 2 3 o o o 
Y3Cu crystallizes in the triclinic P1 space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to two equivalent Y(2) and two equivalent Cu(1) atoms. There is one shorter (3.09 Å) and one longer (3.53 Å) Y(1)-Y(2) bond length. There is one shorter (2.53 Å) and one longer (3.04 Å) Y(1)-Cu(1) bond length. In the second Y site, Y(2) is bonded to two equivalent Y(1), two equivalent Y(3), and four equivalent Y(2) atoms to form a mixture of edge and corner-sharing YY8 hexagonal bipyramids. There is one shorter (3.09 Å) and one longer (3.53 Å) Y(2)-Y(3) bond length. All Y(2)-Y(2) bond lengths are 3.45 Å. In the third Y site, Y(3) is bonded in a distorted water-like geometry to two equivalent Y(2) and two equivalent Cu(1) atoms. There is one shorter (1.73 Å) and one longer (2.42 Å) Y(3)-Cu(1) bond length. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Y(3) atoms.