data_ZnGaP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGaP4
_chemical_formula_sum   'Zn1 Ga1 P4'
_cell_volume   98.86
_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  Zn5  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.83  0.83  0.83  1.0
  P  P1  1  0.75  0.75  0.59  1.0
  P  P2  1  0.75  0.59  0.75  1.0
  P  P3  1  0.59  0.75  0.75  1.0
  P  P4  1  0.59  0.59  0.59  1.0

data_ZnGaP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnGaP4
_chemical_formula_sum   'Zn3 Ga3 P12'
_cell_volume   296.58
_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  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.17  1.0
  P  P2  9  0.11  0.06  0.3  1.0
  P  P3  3  0.0  0.0  0.41  1.0

Zn Ga P P P P
ZnGaP4 crystallizes in the trigonal R3m space group. Zn(1) is bonded in a trigonal pyramidal geometry to one Ga(1) and three equivalent P(1) atoms. The Zn(1)-Ga(1) bond length is 2.10 Å. All Zn(1)-P(1) bond lengths are 2.53 Å. Ga(1) is bonded in a distorted rectangular see-saw-like geometry to one Zn(1) and three equivalent P(1) atoms. All Ga(1)-P(1) bond lengths are 1.82 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 3-coordinate geometry to three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 1.49 Å. In the second P site, P(1) is bonded in a 5-coordinate geometry to one Zn(1), one Ga(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 0.86 Å.