data_ZrTiP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiP4
_chemical_formula_sum   'Zr1 Ti1 P4'
_cell_volume   92.8
_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  Zr5  1  0.8  0.8  0.8  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  P  P0  1  0.69  0.69  0.5  1.0
  P  P1  1  0.69  0.5  0.69  1.0
  P  P2  1  0.5  0.69  0.69  1.0
  P  P3  1  0.5  0.5  0.5  1.0

data_ZrTiP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiP4
_chemical_formula_sum   'Zr3 Ti3 P12'
_cell_volume   278.4
_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  0.2  1.0
  Ti  Ti1  3  0.0  0.0  -0.0  1.0
  P  P2  9  0.13  0.06  0.37  1.0
  P  P3  3  0.0  0.0  0.5  1.0

Zr Ti P P P P
ZrTiP4 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent P(1), and three equivalent P(2) atoms. The Zr(1)-Ti(1) bond length is 2.53 Å. All Zr(1)-P(1) bond lengths are 2.20 Å. All Zr(1)-P(2) bond lengths are 2.96 Å. Ti(1) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent P(1) atoms. All Ti(1)-P(1) bond lengths are 2.42 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 1.70 Å. In the second P site, P(1) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 0.98 Å.