data_Zr2TiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.16
_cell_angle_alpha   90.0
_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   78.47
_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  0.96  1.0
  Zr  Zr3  1  0.66  0.66  0.9  1.0
  Ti  Ti0  1  0.0  0.0  0.85  1.0
  W  W1  1  0.66  0.66  0.19  1.0

data_Zr2TiW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TiW
_chemical_formula_sum   'Zr4 Ti2 W2'
_cell_volume   156.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.96  1.0
  Zr  Zr1  2  0.16  0.5  0.9  1.0
  Ti  Ti2  2  0.0  0.0  0.85  1.0
  W  W3  2  0.16  0.5  0.19  1.0

Zr Zr Ti W
Zr Zr Ti W 0 2 o o o 0 1 - - o 0 3 - - + 1 2 + + o 1 3 o o + 