data_Ti4SiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4SiP
_chemical_formula_sum   'Ti4 Si1 P1'
_cell_volume   95.35
_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  Ti2  1  0.54  0.54  0.71  1.0
  Ti  Ti3  1  0.54  0.71  0.54  1.0
  Ti  Ti4  1  0.71  0.54  0.54  1.0
  Ti  Ti5  1  0.71  0.71  0.71  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  P  P0  1  0.44  0.44  0.44  1.0

data_Ti4SiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4SiP
_chemical_formula_sum   'Ti12 Si3 P3'
_cell_volume   286.04
_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
  Ti  Ti0  9  0.06  0.12  0.4  1.0
  Ti  Ti1  3  0.0  0.0  0.29  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  P  P3  3  0.0  0.0  0.56  1.0

Ti Ti Ti Ti Si P
Ti Ti Ti Ti Si P 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + o + 0 4 o + + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + o 1 4 o + + 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 5 o o o 3 4 + + o 3 4 + o + 3 4 o + + 4 5 - o o 4 5 o - o 4 5 o o - 
Ti4SiP crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Si(1), and one P(1) atom. The Ti(1)-Ti(2) bond length is 1.58 Å. Both Ti(1)-Ti(1) bond lengths are 0.91 Å. Both Ti(1)-Si(1) bond lengths are 2.87 Å. The Ti(1)-P(1) bond length is 2.05 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Si(1), and three equivalent P(1) atoms. All Ti(2)-Si(1) bond lengths are 3.02 Å. All Ti(2)-P(1) bond lengths are 3.05 Å. Si(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2) and six equivalent Ti(1) atoms. P(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Ti(2) atoms.