data_ZnAsP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAsP2
_chemical_formula_sum   'Zn1 As1 P2'
_cell_volume   64.82
_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
  Zn  Zn3  1  0.19  0.19  0.19  1.0
  As  As0  1  0.78  0.78  0.78  1.0
  P  P1  1  0.59  0.59  0.59  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_ZnAsP2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnAsP2
_chemical_formula_sum   'Zn3 As3 P6'
_cell_volume   194.47
_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
  Zn  Zn0  3  0.0  0.0  0.81  1.0
  As  As1  3  0.0  0.0  0.22  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  P  P3  3  0.0  0.0  0.41  1.0

Zn As P P
Zn As P P 0 3 o o o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 + + + 2 3 o + + 2 3 + o + 2 3 + + o 
ZnAsP2 crystallizes in the trigonal R3m space group. Zn(1) is bonded in a 7-coordinate geometry to three equivalent As(1), one P(2), and three equivalent P(1) atoms. All Zn(1)-As(1) bond lengths are 2.72 Å. The Zn(1)-P(2) bond length is 2.08 Å. All Zn(1)-P(1) bond lengths are 2.72 Å. As(1) is bonded in a 5-coordinate geometry to three equivalent Zn(1), one P(1), and one P(2) atom. The As(1)-P(1) bond length is 2.08 Å. The As(1)-P(2) bond length is 2.40 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Zn(1) and one As(1) atom to form distorted corner-sharing PZn3As tetrahedra. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Zn(1) and one As(1) atom.