data_Cu3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3P
_chemical_formula_sum   'Cu18 P6'
_cell_volume   299.71
_cell_formula_units_Z   6
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
  Cu  Cu6  1  0.51  0.41  0.57  1.0
  Cu  Cu7  1  0.35  0.71  0.57  1.0
  Cu  Cu8  1  0.58  0.91  0.57  1.0
  Cu  Cu9  1  0.04  0.62  0.01  1.0
  Cu  Cu10  1  0.87  0.32  0.01  1.0
  Cu  Cu11  1  0.1  0.11  0.01  1.0
  Cu  Cu12  1  0.96  0.62  0.58  1.0
  Cu  Cu13  1  0.13  0.32  0.58  1.0
  Cu  Cu14  1  0.9  0.11  0.58  1.0
  Cu  Cu15  1  0.44  0.41  0.14  1.0
  Cu  Cu16  1  0.61  0.71  0.14  1.0
  Cu  Cu17  1  0.38  0.91  0.14  1.0
  Cu  Cu18  1  0.0  0.02  0.81  1.0
  Cu  Cu19  1  0.48  0.01  0.91  1.0
  Cu  Cu20  1  0.48  0.01  0.34  1.0
  Cu  Cu21  1  0.0  0.02  0.24  1.0
  Cu  Cu22  1  0.0  0.0  0.57  1.0
  Cu  Cu23  1  0.0  0.0  0.0  1.0
  P  P0  1  0.11  0.93  0.36  1.0
  P  P1  1  0.63  0.1  0.36  1.0
  P  P2  1  0.73  0.0  0.36  1.0
  P  P3  1  0.37  0.1  0.79  1.0
  P  P4  1  0.89  0.93  0.79  1.0
  P  P5  1  0.22  0.0  0.79  1.0

data_Cu3P
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3P
_chemical_formula_sum   'Cu18 P6'
_cell_volume   299.71
_cell_formula_units_Z   6
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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.57  1.0
  Cu  Cu2  1  0.0  0.02  0.24  1.0
  Cu  Cu3  1  0.0  0.02  0.81  1.0
  Cu  Cu4  1  0.04  0.62  0.01  1.0
  Cu  Cu5  1  0.1  0.11  0.01  1.0
  Cu  Cu6  1  0.13  0.32  0.58  1.0
  Cu  Cu7  1  0.35  0.71  0.57  1.0
  Cu  Cu8  1  0.38  0.91  0.14  1.0
  Cu  Cu9  1  0.44  0.41  0.14  1.0
  Cu  Cu10  1  0.48  0.01  0.34  1.0
  Cu  Cu11  1  0.48  0.01  0.91  1.0
  Cu  Cu12  1  0.51  0.41  0.57  1.0
  Cu  Cu13  1  0.58  0.91  0.57  1.0
  Cu  Cu14  1  0.61  0.71  0.14  1.0
  Cu  Cu15  1  0.87  0.32  0.01  1.0
  Cu  Cu16  1  0.9  0.11  0.58  1.0
  Cu  Cu17  1  0.96  0.62  0.58  1.0
  P  P18  1  0.11  0.93  0.36  1.0
  P  P19  1  0.22  0.0  0.79  1.0
  P  P20  1  0.37  0.1  0.79  1.0
  P  P21  1  0.63  0.1  0.36  1.0
  P  P22  1  0.73  0.0  0.36  1.0
  P  P23  1  0.89  0.93  0.79  1.0

Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu P P P P P P
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu P P P P P P 0 23 o o o 0 7 o o o 0 9 o o o 0 1 o o o 0 19 o o o 0 21 o o o 0 6 o o o 1 2 o o o 1 6 - o o 2 19 o + o 2 20 o + o 3 4 - o o 5 17 o o o 5 15 o o o 6 16 + + o 6 18 + o o 6 22 o o o 6 7 + o o 6 23 + + o 7 8 - o o 8 16 + o o 9 10 o o o 11 13 o + - 11 14 o + o 12 22 - - o 13 21 o o o 14 19 o o o 15 17 o o o 15 18 o - o 19 20 o o o 21 23 o o o 
Cu3P crystallizes in the triclinic P1 space group. There are eighteen inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one P(4) atom. The Cu(1)-P(4) bond length is 2.44 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one Cu(3) atom. The Cu(2)-Cu(3) bond length is 1.52 Å. In the third Cu site, Cu(3) is bonded in a 8-coordinate geometry to one Cu(14), one Cu(15), one Cu(2), one Cu(9), one P(2), one P(3), one P(4), and one P(5) atom. The Cu(3)-Cu(14) bond length is 2.71 Å. The Cu(3)-Cu(15) bond length is 2.02 Å. The Cu(3)-Cu(9) bond length is 2.00 Å. The Cu(3)-P(2) bond length is 1.87 Å. The Cu(3)-P(3) bond length is 1.75 Å. The Cu(3)-P(4) bond length is 2.86 Å. The Cu(3)-P(5) bond length is 2.65 Å. In the fourth Cu site, Cu(4) is bonded in a 1-coordinate geometry to one Cu(12) and one Cu(5) atom. The Cu(4)-Cu(12) bond length is 2.44 Å. The Cu(4)-Cu(5) bond length is 1.80 Å. In the fifth Cu site, Cu(5) is bonded in a 4-coordinate geometry to one Cu(14), one Cu(4), one Cu(6), and one P(2) atom. The Cu(5)-Cu(14) bond length is 2.58 Å. The Cu(5)-Cu(6) bond length is 2.62 Å. The Cu(5)-P(2) bond length is 2.98 Å. In the sixth Cu site, Cu(6) is bonded in a single-bond geometry to one Cu(10), one Cu(18), and one Cu(5) atom. The Cu(6)-Cu(10) bond length is 2.44 Å. The Cu(6)-Cu(18) bond length is 0.74 Å. In the seventh Cu site, Cu(7) is bonded in a 1-coordinate geometry to one P(1) atom. The Cu(7)-P(1) bond length is 2.44 Å. In the eighth Cu site, Cu(8) is bonded in a distorted single-bond geometry to one Cu(9) atom. The Cu(8)-Cu(9) bond length is 1.52 Å. In the ninth Cu site, Cu(9) is bonded in a 5-coordinate geometry to one Cu(17), one Cu(3), one Cu(8), one P(3), and one P(5) atom. The Cu(9)-Cu(17) bond length is 1.27 Å. The Cu(9)-P(3) bond length is 1.89 Å. The Cu(9)-P(5) bond length is 1.93 Å. In the tenth Cu site, Cu(10) is bonded in a 2-coordinate geometry to one Cu(11) and one Cu(6) atom. The Cu(10)-Cu(11) bond length is 1.80 Å. In the eleventh Cu site, Cu(11) is bonded in a 2-coordinate geometry to one Cu(10), one Cu(12), and one P(3) atom. The Cu(11)-Cu(12) bond length is 2.62 Å. The Cu(11)-P(3) bond length is 2.38 Å. In the twelfth Cu site, Cu(12) is bonded in a 5-coordinate geometry to one Cu(11), one Cu(14), one Cu(15), one Cu(4), and one P(1) atom. The Cu(12)-Cu(14) bond length is 1.78 Å. The Cu(12)-Cu(15) bond length is 1.55 Å. The Cu(12)-P(1) bond length is 2.50 Å. In the thirteenth Cu site, Cu(13) is bonded in a distorted single-bond geometry to one P(5) and one P(6) atom. The Cu(13)-P(5) bond length is 0.74 Å. The Cu(13)-P(6) bond length is 1.63 Å. In the fourteenth Cu site, Cu(14) is bonded in a distorted single-bond geometry to one Cu(12), one Cu(3), one Cu(5), and one P(4) atom. The Cu(14)-P(4) bond length is 1.51 Å. In the fifteenth Cu site, Cu(15) is bonded in a single-bond geometry to one Cu(12), one Cu(3), one P(1), and one P(2) atom. The Cu(15)-P(1) bond length is 2.33 Å. The Cu(15)-P(2) bond length is 0.95 Å. In the sixteenth Cu site, Cu(16) is bonded in a 2-coordinate geometry to one P(1) and one P(3) atom. The Cu(16)-P(1) bond length is 1.51 Å. The Cu(16)-P(3) bond length is 2.00 Å. In the seventeenth Cu site, Cu(17) is bonded in a 3-coordinate geometry to one Cu(9), one P(1), and one P(5) atom. The Cu(17)-P(1) bond length is 1.89 Å. The Cu(17)-P(5) bond length is 1.67 Å. In the eighteenth Cu site, Cu(18) is bonded in a distorted single-bond geometry to one Cu(6) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Cu(12), one Cu(15), one Cu(16), one Cu(17), and one Cu(7) atom. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Cu(15), one Cu(3), one Cu(5), and one P(3) atom. The P(2)-P(3) bond length is 1.21 Å. In the third P site, P(3) is bonded in a 5-coordinate geometry to one Cu(11), one Cu(16), one Cu(3), one Cu(9), and one P(2) atom. In the fourth P site, P(4) is bonded in a distorted water-like geometry to one Cu(1), one Cu(14), one Cu(3), and one P(6) atom. The P(4)-P(6) bond length is 0.88 Å. In the fifth P site, P(5) is bonded in a single-bond geometry to one Cu(13), one Cu(17), one Cu(3), and one Cu(9) atom. In the sixth P site, P(6) is bonded in a 2-coordinate geometry to one Cu(13) and one P(4) atom.