data_BaHfBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   150.32
_cell_angle_beta   144.2
_cell_angle_gamma   47.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfBe2
_chemical_formula_sum   'Ba1 Hf1 Be2'
_cell_volume   91.53
_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  0.88  1.0
  Hf  Hf3  1  0.0  0.1  0.3  1.0
  Be  Be1  1  0.75  0.0  0.58  1.0
  Be  Be2  1  0.0  0.0  0.75  1.0

data_BaHfBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.19
_cell_length_c   6.82
_cell_angle_alpha   107.9
_cell_angle_beta   104.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfBe2
_chemical_formula_sum   'Ba1 Hf1 Be2'
_cell_volume   91.53
_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  0.88  0.88  1.0
  Hf  Hf1  1  0.9  0.2  0.2  1.0
  Be  Be2  1  0.0  0.58  0.83  1.0
  Be  Be3  1  0.0  0.75  0.75  1.0

Ba Hf Be Be
Ba Hf Be Be 0 3 o o o 0 1 o o + 0 2 - o o 2 3 + o o 