data_HfBe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   140.37
_cell_angle_beta   127.01
_cell_angle_gamma   68.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Ru
_chemical_formula_sum   'Hf1 Be2 Ru1'
_cell_volume   52.41
_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
  Hf  Hf2  1  0.6  0.0  0.83  1.0
  Be  Be0  1  0.6  0.0  0.2  1.0
  Be  Be1  1  0.0  0.0  0.68  1.0
  Ru  Ru3  1  0.0  0.0  1.0  1.0

data_HfBe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.2
_cell_length_c   4.71
_cell_angle_alpha   116.49
_cell_angle_beta   109.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Ru
_chemical_formula_sum   'Hf1 Be2 Ru1'
_cell_volume   52.41
_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
  Hf  Hf0  1  0.76  0.17  0.76  1.0
  Be  Be1  1  0.32  0.32  0.32  1.0
  Be  Be2  1  0.4  0.8  0.4  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Hf Be Be Ru
Hf Be Be Ru 0 3 + o o 0 1 o o + 1 2 + o o 2 3 o o o 