data_TiAlW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   121.89
_cell_angle_beta   121.89
_cell_angle_gamma   86.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlW2
_chemical_formula_sum   'Ti1 Al1 W2'
_cell_volume   63.49
_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
  Ti  Ti1  1  0.2  0.0  0.64  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.29  1.0
  W  W3  1  0.0  0.2  0.64  1.0

data_TiAlW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.52
_cell_angle_alpha   119.05
_cell_angle_beta   119.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlW2
_chemical_formula_sum   'Ti1 Al1 W2'
_cell_volume   63.49
_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
  Ti  Ti0  1  0.64  0.45  0.45  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.29  0.29  0.29  1.0
  W  W3  1  0.45  0.64  0.45  1.0

Ti Al W W
Ti Al W W 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 