data_Hf2BeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   147.41
_cell_angle_beta   128.61
_cell_angle_gamma   62.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BeHg
_chemical_formula_sum   'Hf2 Be1 Hg1'
_cell_volume   73.8
_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  Hf1  1  0.0  0.44  0.22  1.0
  Hf  Hf2  1  0.0  0.0  0.41  1.0
  Be  Be0  1  0.0  0.0  0.33  1.0
  Hg  Hg3  1  0.0  0.44  0.46  1.0

data_Hf2BeHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.87
_cell_length_c   5.62
_cell_angle_alpha   115.7
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BeHg
_chemical_formula_sum   'Hf2 Be1 Hg1'
_cell_volume   73.8
_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  0.0  0.41  0.41  1.0
  Hf  Hf1  1  0.56  0.79  0.79  1.0
  Be  Be2  1  0.0  0.33  0.33  1.0
  Hg  Hg3  1  0.56  0.02  0.02  1.0

Hf Hf Be Hg
Hf Hf Be Hg 0 3 o o o 1 2 o o o 