data_Cu3AsP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3AsP4
_chemical_formula_sum   'Cu3 As1 P4'
_cell_volume   145.44
_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  Cu1  1  0.0  0.63  0.63  1.0
  Cu  Cu2  1  0.63  0.0  0.63  1.0
  Cu  Cu3  1  0.63  0.63  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  P  P4  1  0.35  0.35  0.35  1.0
  P  P5  1  0.91  0.91  0.35  1.0
  P  P6  1  0.91  0.35  0.91  1.0
  P  P7  1  0.35  0.91  0.91  1.0

data_Cu3AsP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu3AsP4
_chemical_formula_sum   'Cu9 As3 P12'
_cell_volume   436.32
_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  0.21  0.42  0.42  1.0
  As  As1  3  0.0  0.0  0.0  1.0
  P  P2  9  0.19  0.38  0.72  1.0
  P  P3  3  0.0  0.0  0.35  1.0

Cu Cu Cu As P P P P
Cu Cu Cu As P P P P 0 6 - o o 0 5 - o o 0 4 o o o 1 7 o - o 1 5 o - o 1 4 o o o 2 7 o o - 2 6 o o - 2 4 o o o 3 5 - - o 3 6 - o - 3 7 o - - 3 4 o o o 4 5 - - o 4 6 - o - 4 7 o - - 
Cu3AsP4 crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 5-coordinate geometry to one As(1), one P(1), and three equivalent P(2) atoms. The Cu(1)-As(1) bond length is 2.76 Å. The Cu(1)-P(1) bond length is 2.78 Å. There are two shorter (2.15 Å) and one longer (2.78 Å) Cu(1)-P(2) bond length. As(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent P(2) atoms. All As(1)-P(2) bond lengths are 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to three equivalent Cu(1) atoms. In the second P site, P(2) is bonded in a 4-coordinate geometry to three equivalent Cu(1) and one As(1) atom.