data_BaHfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   157.26
_cell_angle_beta   157.26
_cell_angle_gamma   32.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfSc
_chemical_formula_sum   'Ba1 Hf1 Sc1'
_cell_volume   92.31
_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  0.3  1.0
  Hf  Hf1  1  0.0  0.0  0.12  1.0
  Sc  Sc2  1  0.0  0.0  0.31  1.0

data_BaHfSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHfSc
_chemical_formula_sum   'Ba2 Hf2 Sc2'
_cell_volume   184.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.7  1.0
  Hf  Hf1  2  0.0  0.0  0.88  1.0
  Sc  Sc2  2  0.0  0.0  0.69  1.0

Ba Hf Sc