data_Be2HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   39.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2HgRu
_chemical_formula_sum   'Be2 Hg1 Ru1'
_cell_volume   50.24
_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  0.83  0.0  0.96  1.0
  Be  Be1  1  0.0  0.0  0.23  1.0
  Hg  Hg2  1  0.83  0.0  0.6  1.0
  Ru  Ru3  1  0.0  0.0  0.11  1.0

data_Be2HgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.67
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   109.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2HgRu
_chemical_formula_sum   'Be2 Hg1 Ru1'
_cell_volume   50.24
_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  0.04  0.83  0.04  1.0
  Be  Be1  1  0.77  0.0  0.77  1.0
  Hg  Hg2  1  0.4  0.83  0.4  1.0
  Ru  Ru3  1  0.89  0.0  0.89  1.0

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