data_Zr2TiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   2.85
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   118.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiW
_chemical_formula_sum   'Zr2 Ti1 W1'
_cell_volume   78.13
_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  0.78  0.42  0.0  1.0
  Zr  Zr3  1  0.43  0.0  0.47  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.65  0.42  0.47  1.0

data_Zr2TiW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.55
_cell_length_c   5.63
_cell_angle_alpha   118.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiW
_chemical_formula_sum   'Zr2 Ti1 W1'
_cell_volume   78.13
_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  0.57  0.53  1.0
  Zr  Zr1  1  0.58  0.22  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.58  0.35  0.53  1.0

Zr Zr Ti W
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 4-coordinate geometry to two equivalent Ti(1) and two equivalent W(1) atoms. There is one shorter (1.73 Å) and one longer (2.06 Å) Zr(1)-Ti(1) bond length. There is one shorter (2.71 Å) and one longer (3.06 Å) Zr(1)-W(1) bond length. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Ti(1) and two equivalent W(1) atoms. The Zr(2)-Ti(1) bond length is 2.57 Å. There is one shorter (1.73 Å) and one longer (2.06 Å) Zr(2)-W(1) bond length. Ti(1) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. W(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms.