data_HfTi2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.43
_cell_angle_alpha   91.21
_cell_angle_beta   91.21
_cell_angle_gamma   33.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2W
_chemical_formula_sum   'Hf1 Ti2 W1'
_cell_volume   72.02
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.28  0.0  0.98  1.0
  Ti  Ti2  1  0.99  0.0  0.44  1.0
  W  W3  1  0.63  0.0  0.71  1.0

data_HfTi2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.9
_cell_length_c   5.43
_cell_angle_alpha   91.21
_cell_angle_beta   90.0
_cell_angle_gamma   106.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2W
_chemical_formula_sum   'Hf1 Ti2 W1'
_cell_volume   72.02
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.01  0.56  1.0
  Ti  Ti2  1  0.0  0.72  0.02  1.0
  W  W3  1  0.0  0.37  0.29  1.0

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