data_ZrAl2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   2.84
_cell_angle_alpha   94.3
_cell_angle_beta   94.3
_cell_angle_gamma   112.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2W
_chemical_formula_sum   'Zr1 Al2 W1'
_cell_volume   68.63
_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  Zr3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.23  0.14  0.41  1.0
  Al  Al1  1  0.23  0.86  0.41  1.0
  W  W2  1  0.85  0.0  0.0  1.0

data_ZrAl2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   112.68
_cell_angle_beta   94.3
_cell_angle_gamma   94.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2W
_chemical_formula_sum   'Zr1 Al2 W1'
_cell_volume   68.63
_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  0.0  0.0  1.0
  Al  Al1  1  0.41  0.23  0.14  1.0
  Al  Al2  1  0.41  0.23  0.86  1.0
  W  W3  1  0.0  0.85  0.0  1.0

Zr Al Al W
Zr Al Al W 0 3 - o o 0 1 o o o 1 2 o - o 