data_LaHfW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.75
_cell_angle_alpha   105.42
_cell_angle_beta   105.42
_cell_angle_gamma   38.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfW2
_chemical_formula_sum   'La1 Hf1 W2'
_cell_volume   96.59
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.2  0.0  0.76  1.0
  W  W2  1  0.34  0.0  0.59  1.0
  W  W3  1  0.05  0.0  0.93  1.0

data_LaHfW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.3
_cell_length_c   5.75
_cell_angle_alpha   105.42
_cell_angle_beta   90.0
_cell_angle_gamma   109.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfW2
_chemical_formula_sum   'La1 Hf1 W2'
_cell_volume   96.59
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.8  0.24  1.0
  W  W2  1  0.0  0.66  0.41  1.0
  W  W3  1  0.0  0.95  0.07  1.0

La Hf W W
La Hf W W 0 3 o o - 1 3 o o o 1 2 o o o 