data_Be2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.45
_cell_angle_alpha   101.24
_cell_angle_beta   101.24
_cell_angle_gamma   37.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2HgAu
_chemical_formula_sum   'Be2 Hg1 Au1'
_cell_volume   58.09
_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  0.21  0.0  0.25  1.0
  Be  Be2  1  0.16  0.0  0.99  1.0
  Hg  Hg3  1  0.93  0.0  0.99  1.0
  Au  Au0  1  0.62  0.0  0.66  1.0

data_Be2HgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.45
_cell_length_c   4.66
_cell_angle_alpha   101.24
_cell_angle_beta   108.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2HgAu
_chemical_formula_sum   'Be2 Hg1 Au1'
_cell_volume   58.09
_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  0.25  0.21  1.0
  Be  Be1  1  0.0  0.99  0.16  1.0
  Hg  Hg2  1  0.0  0.99  0.93  1.0
  Au  Au3  1  0.0  0.66  0.62  1.0

Be Be Hg Au
Be Be Hg Au 0 1 o o - 1 2 - o o 2 3 o o o 