data_Zr2TiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   145.71
_cell_angle_beta   130.11
_cell_angle_gamma   61.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiW
_chemical_formula_sum   'Zr2 Ti1 W1'
_cell_volume   79.22
_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  Zr2  1  0.0  0.0  0.21  1.0
  Zr  Zr3  1  0.0  0.41  0.44  1.0
  Ti  Ti0  1  0.0  0.0  0.57  1.0
  W  W1  1  0.68  0.0  0.56  1.0

data_Zr2TiW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.81
_cell_length_c   5.71
_cell_angle_alpha   114.94
_cell_angle_beta   107.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiW
_chemical_formula_sum   'Zr2 Ti1 W1'
_cell_volume   79.22
_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  Zr0  1  0.0  0.21  0.21  1.0
  Zr  Zr1  1  0.59  0.03  0.03  1.0
  Ti  Ti2  1  0.0  0.57  0.57  1.0
  W  W3  1  0.0  0.56  0.88  1.0

Zr Zr Ti W
Zr Zr Ti W 0 1 o o o 0 2 o o o 2 3 - o o 
Zr2TiW crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Zr(2), one Ti(1), and one W(1) atom. The Zr(1)-Zr(2) bond length is 1.45 Å. The Zr(1)-Ti(1) bond length is 2.07 Å. The Zr(1)-W(1) bond length is 3.02 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent W(1) atoms. There is one shorter (2.59 Å) and one longer (2.67 Å) Zr(2)-W(1) bond length. Ti(1) is bonded in a 2-coordinate geometry to one Zr(1) and one W(1) atom. The Ti(1)-W(1) bond length is 1.78 Å. W(1) is bonded in a distorted single-bond geometry to one Zr(1), two equivalent Zr(2), and one Ti(1) atom.