data_BeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.15
_cell_length_b   12.15
_cell_length_c   12.15
_cell_angle_alpha   165.44
_cell_angle_beta   165.44
_cell_angle_gamma   20.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2
_chemical_formula_sum   'Be2 Hg4'
_cell_volume   113.43
_cell_formula_units_Z   2
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  0.54  0.98  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.54  0.0  0.61  1.0
  Hg  Hg3  1  0.0  0.0  0.33  1.0
  Hg  Hg4  1  0.54  0.0  0.35  1.0
  Hg  Hg5  1  0.0  0.0  0.58  1.0

data_BeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   12.15
_cell_angle_alpha   97.28
_cell_angle_beta   97.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2
_chemical_formula_sum   'Be2 Hg4'
_cell_volume   113.43
_cell_formula_units_Z   2
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  0.44  0.98  0.44  1.0
  Hg  Hg2  1  0.33  0.33  0.33  1.0
  Hg  Hg3  1  0.35  0.81  0.81  1.0
  Hg  Hg4  1  0.58  0.58  0.58  1.0
  Hg  Hg5  1  0.61  0.07  0.07  1.0

Be Be Hg Hg Hg Hg
Be Be Hg Hg Hg Hg 0 3 o + + 0 3 o o o 0 5 o o o 0 5 o + + 1 2 - o - 1 4 o o o 1 4 - o - 2 4 o o o 4 5 o o - 4 5 + o o 4 4 + o + 4 4 o + + 