data_Cu3P4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3P4Se
_chemical_formula_sum   'Cu3 P4 Se1'
_cell_volume   129.62
_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
  Cu  Cu0  1  0.53  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.53  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.53  1.0
  P  P3  1  0.35  0.35  0.72  1.0
  P  P4  1  0.72  0.72  0.72  1.0
  P  P5  1  0.72  0.35  0.35  1.0
  P  P6  1  0.35  0.72  0.35  1.0
  Se  Se7  1  0.0  0.0  0.0  1.0

data_Cu3P4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu3P4Se
_chemical_formula_sum   'Cu9 P12 Se3'
_cell_volume   388.86
_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
  Cu  Cu0  9  0.02  0.51  0.51  1.0
  P  P1  9  0.21  0.42  0.14  1.0
  P  P2  3  0.0  0.0  0.72  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Cu Cu Cu P P P P Se
Cu3P4Se is Sulvanite structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one P(2), three equivalent P(1), and two equivalent Se(1) atoms. The Cu(1)-P(2) bond length is 2.24 Å. There are two shorter (2.45 Å) and one longer (2.64 Å) Cu(1)-P(1) bond length. There is one shorter (2.38 Å) and one longer (2.68 Å) Cu(1)-Se(1) bond length. In the second Cu site, Cu(1) is bonded in a 6-coordinate geometry to one P(2), three equivalent P(1), and two equivalent Se(1) atoms. The Cu(1)-P(2) bond length is 2.24 Å. There are two shorter (2.45 Å) and one longer (2.64 Å) Cu(1)-P(1) bond length. There is one shorter (2.38 Å) and one longer (2.68 Å) Cu(1)-Se(1) bond length. In the third Cu site, Cu(1) is bonded in a 6-coordinate geometry to one P(2), three equivalent P(1), and two equivalent Se(1) atoms. The Cu(1)-P(2) bond length is 2.24 Å. There are two shorter (2.45 Å) and one longer (2.64 Å) Cu(1)-P(1) bond length. There is one shorter (2.38 Å) and one longer (2.68 Å) Cu(1)-Se(1) bond length. In the fourth Cu site, Cu(1) is bonded in a 6-coordinate geometry to one P(2), three equivalent P(1), and two equivalent Se(1) atoms. The Cu(1)-P(2) bond length is 2.24 Å. There are two shorter (2.45 Å) and one longer (2.64 Å) Cu(1)-P(1) bond length. There is one shorter (2.38 Å) and one longer (2.68 Å) Cu(1)-Se(1) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to three Cu(1,1,1); one P(2); two equivalent P(1); and one Se(1) atom. The P(1)-P(2) bond length is 2.65 Å. Both P(1)-P(1) bond lengths are 2.65 Å. The P(1)-Se(1) bond length is 2.86 Å. In the second P site, P(2) is bonded in a 7-coordinate geometry to three equivalent Cu(1), three equivalent P(1), and one Se(1) atom. The P(2)-Se(1) bond length is 2.49 Å. Se(1) is bonded in a 10-coordinate geometry to six Cu(1,1,1); one P(2); and three equivalent P(1) atoms.