data_TiGaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaP2
_chemical_formula_sum   'Ti1 Ga1 P2'
_cell_volume   61.54
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.68  0.0  0.0  1.0
  P  P1  1  0.34  0.28  0.67  1.0
  P  P2  1  0.34  0.72  0.67  1.0

data_TiGaP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   104.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaP2
_chemical_formula_sum   'Ti1 Ga1 P2'
_cell_volume   61.54
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.68  0.0  1.0
  P  P2  1  0.67  0.34  0.28  1.0
  P  P3  1  0.67  0.34  0.72  1.0

Ti Ga P P
Ti Ga P P 0 1 - o o 0 2 o o - 1 3 o - - 2 3 o o o 
TiGaP2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 2-coordinate geometry to one Ga(1), one P(1), and two equivalent P(2) atoms. The Ti(1)-Ga(1) bond length is 1.41 Å. The Ti(1)-P(1) bond length is 2.00 Å. There is one shorter (2.40 Å) and one longer (3.08 Å) Ti(1)-P(2) bond length. Ga(1) is bonded in a 2-coordinate geometry to one Ti(1) and two equivalent P(2) atoms. There is one shorter (2.00 Å) and one longer (2.78 Å) Ga(1)-P(2) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 1-coordinate geometry to one Ti(1) and two equivalent P(2) atoms. There is one shorter (1.94 Å) and one longer (2.42 Å) P(1)-P(2) bond length. In the second P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ga(1), and two equivalent P(1) atoms.