data_BaHfZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   136.91
_cell_angle_beta   136.91
_cell_angle_gamma   62.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfZn2
_chemical_formula_sum   'Ba1 Hf1 Zn2'
_cell_volume   98.69
_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  0.11  1.0
  Hf  Hf1  1  0.0  0.2  0.56  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.2  0.0  0.56  1.0

data_BaHfZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.98
_cell_angle_alpha   111.55
_cell_angle_beta   111.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfZn2
_chemical_formula_sum   'Ba1 Hf1 Zn2'
_cell_volume   98.69
_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  0.89  0.0  0.89  1.0
  Hf  Hf1  1  0.64  0.2  0.64  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.44  0.0  0.64  1.0

Ba Hf Zn Zn