data_Zn2GaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   146.53
_cell_angle_beta   126.07
_cell_angle_gamma   64.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GaP
_chemical_formula_sum   'Zn2 Ga1 P1'
_cell_volume   67.46
_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  Zn2  1  0.0  0.43  0.43  1.0
  Zn  Zn3  1  0.54  0.0  0.08  1.0
  Ga  Ga0  1  0.0  0.0  0.51  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Zn2GaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.85
_cell_length_c   5.35
_cell_angle_alpha   116.97
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GaP
_chemical_formula_sum   'Zn2 Ga1 P1'
_cell_volume   67.46
_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  Zn0  1  0.0  0.08  0.54  1.0
  Zn  Zn1  1  0.57  0.01  0.01  1.0
  Ga  Ga2  1  0.0  0.51  0.51  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Zn Zn Ga P
Zn2GaP crystallizes in the triclinic P1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a linear geometry to two equivalent Zn(2), two equivalent Ga(1), and two equivalent P(1) atoms. There is one shorter (2.63 Å) and one longer (2.79 Å) Zn(1)-Zn(2) bond length. There is one shorter (2.65 Å) and one longer (2.73 Å) Zn(1)-Ga(1) bond length. There is one shorter (1.32 Å) and one longer (1.76 Å) Zn(1)-P(1) bond length. In the second Zn site, Zn(2) is bonded in a 8-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), two equivalent Ga(1), and two equivalent P(1) atoms. Both Zn(2)-Zn(2) bond lengths are 3.08 Å. There is one shorter (2.17 Å) and one longer (2.69 Å) Zn(2)-Ga(1) bond length. There is one shorter (2.66 Å) and one longer (2.73 Å) Zn(2)-P(1) bond length. Ga(1) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent P(1) atoms. There is one shorter (2.61 Å) and one longer (2.74 Å) Ga(1)-P(1) bond length. P(1) is bonded in a distorted linear geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Ga(1) atoms.