data_BaHf2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.37
_cell_length_b   10.37
_cell_length_c   10.37
_cell_angle_alpha   18.54
_cell_angle_beta   18.54
_cell_angle_gamma   18.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Be
_chemical_formula_sum   'Ba1 Hf2 Be1'
_cell_volume   98.46
_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  0.65  1.0
  Hf  Hf2  1  0.0  0.0  0.28  1.0
  Hf  Hf3  1  0.0  0.0  0.46  1.0
  Be  Be1  1  0.0  0.0  0.02  1.0

data_BaHf2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   3.34
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   100.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHf2Be
_chemical_formula_sum   'Ba2 Hf4 Be2'
_cell_volume   196.92
_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  0.35  1.0
  Hf  Hf1  2  -0.0  0.0  0.54  1.0
  Hf  Hf2  2  -0.0  0.0  0.72  1.0
  Be  Be3  2  -0.0  0.0  0.98  1.0

Ba Hf Hf Be