data_BeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   6.57
_cell_angle_alpha   92.45
_cell_angle_beta   92.45
_cell_angle_gamma   29.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2
_chemical_formula_sum   'Be2 Hg4'
_cell_volume   116.71
_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  0.26  0.0  0.0  1.0
  Be  Be1  1  0.04  0.0  0.56  1.0
  Hg  Hg2  1  0.39  0.0  0.72  1.0
  Hg  Hg3  1  0.91  0.0  0.85  1.0
  Hg  Hg4  1  0.53  0.0  0.69  1.0
  Hg  Hg5  1  0.77  0.0  0.88  1.0

data_BeHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.07
_cell_length_b   5.99
_cell_length_c   6.57
_cell_angle_alpha   92.45
_cell_angle_beta   90.0
_cell_angle_gamma   104.82
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeHg2
_chemical_formula_sum   'Be2 Hg4'
_cell_volume   116.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.39  0.78  1.0
  Hg  Hg1  2  0.0  0.12  0.09  1.0
  Hg  Hg2  2  0.0  0.26  0.07  1.0

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