data_Be2AlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   132.41
_cell_angle_beta   132.41
_cell_angle_gamma   69.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2AlHg
_chemical_formula_sum   'Be2 Al1 Hg1'
_cell_volume   56.84
_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
  Be  Be1  1  0.0  0.91  0.95  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.89  1.0
  Hg  Hg3  1  0.91  0.0  0.95  1.0

data_Be2AlHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   4.74
_cell_angle_alpha   113.79
_cell_angle_beta   113.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2AlHg
_chemical_formula_sum   'Be2 Al1 Hg1'
_cell_volume   56.84
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.97  0.91  0.97  1.0
  Al  Al2  1  0.11  0.0  0.11  1.0
  Hg  Hg3  1  0.05  0.0  0.97  1.0

Be Be Al Hg
Be Be Al Hg 0 1 o + + 0 2 o + o 1 3 - o - 1 2 o o - 2 3 - o o 