data_Mg2TiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiP
_chemical_formula_sum   'Mg2 Ti1 P1'
_cell_volume   75.73
_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  0.04  0.04  0.04  1.0
  Mg  Mg1  1  0.68  0.68  0.68  1.0
  Ti  Ti3  1  0.36  0.36  0.36  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Mg2TiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2TiP
_chemical_formula_sum   'Mg6 Ti3 P3'
_cell_volume   227.18
_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
  Mg  Mg0  3  0.0  0.0  0.32  1.0
  Mg  Mg1  3  0.0  0.0  0.96  1.0
  Ti  Ti2  3  0.0  0.0  0.64  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Mg Mg Ti P
Mg Mg Ti 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 + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o 
Mg2TiP crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to four equivalent Ti(1) and one P(1) atom. There are three shorter (2.75 Å) and one longer (3.73 Å) Mg(1)-Ti(1) bond length. The Mg(1)-P(1) bond length is 0.43 Å. In the second Mg site, Mg(2) is bonded in a distorted hexagonal planar geometry to four equivalent Ti(1) and three equivalent P(1) atoms. There are three shorter (2.75 Å) and one longer (3.73 Å) Mg(2)-Ti(1) bond length. All Mg(2)-P(1) bond lengths are 2.75 Å. Ti(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and three equivalent P(1) atoms. All Ti(1)-P(1) bond lengths are 2.76 Å. P(1) is bonded in a single-bond geometry to one Mg(1), three equivalent Mg(2), and three equivalent Ti(1) atoms.