data_ZrTiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiP2
_chemical_formula_sum   'Zr1 Ti1 P2'
_cell_volume   64.34
_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
  Zr  Zr3  1  0.18  0.18  0.18  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  P  P0  1  0.59  0.59  0.59  1.0
  P  P1  1  0.77  0.77  0.77  1.0

data_ZrTiP2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiP2
_chemical_formula_sum   'Zr3 Ti3 P6'
_cell_volume   193.03
_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
  Zr  Zr0  3  0.0  0.0  0.82  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  P  P2  3  0.0  0.0  0.23  1.0
  P  P3  3  0.0  0.0  0.41  1.0

Zr Ti P P
Zr Ti P P 0 1 o o o 2 3 o o o 
ZrTiP2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent Ti(1), three equivalent P(1), and three equivalent P(2) atoms. There is one shorter (1.99 Å) and three longer (3.10 Å) Zr(1)-Ti(1) bond lengths. All Zr(1)-P(1) bond lengths are 2.73 Å. All Zr(1)-P(2) bond lengths are 2.73 Å. Ti(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), three equivalent P(1), and four equivalent P(2) atoms. All Ti(1)-P(1) bond lengths are 2.73 Å. There is one shorter (2.53 Å) and three longer (2.84 Å) Ti(1)-P(2) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Zr(1), three equivalent Ti(1), and one P(2) atom to form distorted edge-sharing PZr3Ti3P hexagonal pyramids. The P(1)-P(2) bond length is 1.99 Å. In the second P site, P(2) is bonded in a 8-coordinate geometry to three equivalent Zr(1), four equivalent Ti(1), and one P(1) atom.