data_BaHfW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   2.94
_cell_angle_alpha   100.05
_cell_angle_beta   100.05
_cell_angle_gamma   118.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfW2
_chemical_formula_sum   'Ba1 Hf1 W2'
_cell_volume   84.29
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.02  0.0  0.0  1.0
  W  W2  1  0.01  0.48  0.38  1.0
  W  W3  1  0.01  0.52  0.38  1.0

data_BaHfW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.75
_cell_length_c   5.88
_cell_angle_alpha   116.74
_cell_angle_beta   100.05
_cell_angle_gamma   98.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfW2
_chemical_formula_sum   'Ba1 Hf1 W2'
_cell_volume   84.29
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.02  1.0
  W  W2  1  0.86  0.48  0.49  1.0
  W  W3  1  0.91  0.52  0.53  1.0

Ba Hf W W
Ba Hf W W 0 1 o o o 2 3 o o o 