data_MgTiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.31
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiP2
_chemical_formula_sum   'Mg1 Ti1 P2'
_cell_volume   62.34
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.87  0.0  0.87  1.0
  P  P1  1  0.54  0.66  0.66  1.0
  P  P2  1  0.48  0.66  0.09  1.0

data_MgTiP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.31
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiP2
_chemical_formula_sum   'Mg1 Ti1 P2'
_cell_volume   62.34
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.87  0.0  0.87  1.0
  P  P2  1  0.48  0.66  0.09  1.0
  P  P3  1  0.54  0.66  0.66  1.0

Mg Ti P P
Mg Ti P P 0 1 - o - 0 3 o - o 0 3 - - o 1 2 o - o 1 3 o - + 2 3 o o + 
MgTiP2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgTiP2 cluster. Mg(1) is bonded in a 1-coordinate geometry to one Ti(1) and one P(2) atom. The Mg(1)-Ti(1) bond length is 0.83 Å. The Mg(1)-P(2) bond length is 1.98 Å. Ti(1) is bonded in a distorted single-bond geometry to one Mg(1) and one P(1) atom. The Ti(1)-P(1) bond length is 1.97 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the second P site, P(2) is bonded in a 1-coordinate geometry to one Mg(1) atom.