data_BaHf2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.64
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   91.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Si
_chemical_formula_sum   'Ba1 Hf2 Si1'
_cell_volume   105.92
_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  0.71  0.82  0.78  1.0
  Hf  Hf1  1  0.55  0.0  0.65  1.0
  Hf  Hf2  1  0.75  0.82  0.34  1.0
  Si  Si3  1  0.95  0.0  0.39  1.0

data_BaHf2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.64
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   91.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Si
_chemical_formula_sum   'Ba1 Hf2 Si1'
_cell_volume   105.92
_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  0.71  0.82  0.78  1.0
  Hf  Hf1  1  0.55  0.0  0.65  1.0
  Hf  Hf2  1  0.75  0.82  0.34  1.0
  Si  Si3  1  0.95  0.0  0.39  1.0

Ba Hf Hf Si