data_ZrAl2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.99
_cell_angle_alpha   101.07
_cell_angle_beta   101.07
_cell_angle_gamma   31.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2W
_chemical_formula_sum   'Zr1 Al2 W1'
_cell_volume   68.79
_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  0.83  0.0  0.79  1.0
  Al  Al0  1  0.16  0.0  0.85  1.0
  Al  Al1  1  0.13  0.0  0.33  1.0
  W  W2  1  0.36  0.0  0.26  1.0

data_ZrAl2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.99
_cell_length_c   5.18
_cell_angle_alpha   101.07
_cell_angle_beta   105.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2W
_chemical_formula_sum   'Zr1 Al2 W1'
_cell_volume   68.79
_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  0.79  0.83  1.0
  Al  Al1  1  0.0  0.33  0.13  1.0
  Al  Al2  1  0.0  0.85  0.16  1.0
  W  W3  1  0.0  0.26  0.36  1.0

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