data_YCuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   3.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuP
_chemical_formula_sum   'Y3 Cu3 P3'
_cell_volume   164.15
_cell_formula_units_Z   3
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  Y6  1  0.4  0.0  0.0  1.0
  Y  Y7  1  0.8  0.81  0.0  1.0
  Y  Y8  1  0.29  0.23  0.0  1.0
  Cu  Cu0  1  0.0  0.03  0.95  1.0
  Cu  Cu1  1  0.49  0.01  0.95  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.2  0.0  0.95  1.0
  P  P4  1  0.9  0.9  0.95  1.0
  P  P5  1  0.39  0.14  0.95  1.0

data_YCuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuP
_chemical_formula_sum   'Y3 Cu3 P3'
_cell_volume   164.15
_cell_formula_units_Z   3
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  0.29  0.23  1.0
  Y  Y1  1  0.0  0.8  0.81  1.0
  Y  Y2  1  0.0  0.4  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.95  0.0  0.03  1.0
  Cu  Cu5  1  0.95  0.49  0.01  1.0
  P  P6  1  0.95  0.2  0.0  1.0
  P  P7  1  0.95  0.39  0.14  1.0
  P  P8  1  0.95  0.9  0.9  1.0

Y Y Y Cu Cu Cu P P P
YCuP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one YCuP cluster. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted water-like geometry to one Cu(2), one P(1), and one P(3) atom. The Y(1)-Cu(2) bond length is 0.62 Å. The Y(1)-P(1) bond length is 1.44 Å. The Y(1)-P(3) bond length is 1.05 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one P(2) atom. The Y(2)-P(2) bond length is 0.71 Å. In the third Y site, Y(3) is bonded in a 2-coordinate geometry to one P(1) and one P(3) atom. The Y(3)-P(1) bond length is 1.44 Å. The Y(3)-P(3) bond length is 1.19 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Cu(3) atom. The Cu(1)-Cu(3) bond length is 0.30 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Y(1) atom. In the third Cu site, Cu(3) is bonded in a 2-coordinate geometry to one Cu(1), one P(1), and one P(2) atom. The Cu(3)-P(1) bond length is 1.39 Å. The Cu(3)-P(2) bond length is 0.72 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Y(1), one Y(3), one Cu(3), and one P(3) atom. The P(1)-P(3) bond length is 1.22 Å. In the second P site, P(2) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one Cu(3) atom. In the third P site, P(3) is bonded in a 2-coordinate geometry to one Y(1), one Y(3), and one P(1) atom.