data_BaHf2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   6.94
_cell_angle_alpha   94.54
_cell_angle_beta   94.54
_cell_angle_gamma   34.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Sc
_chemical_formula_sum   'Ba1 Hf2 Sc1'
_cell_volume   117.25
_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  0.66  0.0  0.71  1.0
  Hf  Hf1  1  0.77  0.0  0.36  1.0
  Hf  Hf2  1  0.2  0.0  0.34  1.0
  Sc  Sc3  1  0.99  0.0  0.87  1.0

data_BaHf2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.46
_cell_length_c   6.94
_cell_angle_alpha   94.54
_cell_angle_beta   90.0
_cell_angle_gamma   107.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Sc
_chemical_formula_sum   'Ba1 Hf2 Sc1'
_cell_volume   117.25
_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  0.34  0.29  1.0
  Hf  Hf1  1  0.0  0.23  0.64  1.0
  Hf  Hf2  1  0.0  0.8  0.66  1.0
  Sc  Sc3  1  0.0  0.01  0.13  1.0

Ba Hf Hf Sc