data_ZrTi4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi4W
_chemical_formula_sum   'Zr1 Ti4 W1'
_cell_volume   106.57
_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  0.0  0.0  0.0  1.0
  Ti  Ti0  1  0.7  0.7  0.83  1.0
  Ti  Ti1  1  0.7  0.83  0.7  1.0
  Ti  Ti2  1  0.83  0.7  0.7  1.0
  Ti  Ti3  1  0.83  0.83  0.83  1.0
  W  W4  1  0.64  0.64  0.64  1.0

data_ZrTi4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTi4W
_chemical_formula_sum   'Zr3 Ti12 W3'
_cell_volume   319.71
_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  0.0  1.0
  Ti  Ti1  9  0.04  0.09  0.26  1.0
  Ti  Ti2  3  0.0  0.0  0.17  1.0
  W  W3  3  0.0  0.0  0.36  1.0

Zr Ti Ti Ti Ti W
Zr Ti Ti Ti Ti W 0 4 - - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ZrTi4W crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted single-bond geometry to one Ti(2) atom. The Zr(1)-Ti(2) bond length is 2.24 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Ti(2), two equivalent Ti(1), and one W(1) atom. The Ti(1)-Ti(2) bond length is 1.20 Å. Both Ti(1)-Ti(1) bond lengths are 0.69 Å. The Ti(1)-W(1) bond length is 1.32 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Zr(1), three equivalent Ti(1), and three equivalent W(1) atoms. All Ti(2)-W(1) bond lengths are 3.64 Å. W(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1) and three equivalent Ti(2) atoms.