data_Be2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   3.49
_cell_angle_alpha   109.86
_cell_angle_beta   109.86
_cell_angle_gamma   102.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2HgCl
_chemical_formula_sum   'Be2 Hg1 Cl1'
_cell_volume   69.12
_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  0.59  0.91  0.47  1.0
  Be  Be1  1  0.59  0.09  0.47  1.0
  Hg  Hg3  1  0.08  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Be2HgCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   102.26
_cell_angle_beta   109.86
_cell_angle_gamma   109.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2HgCl
_chemical_formula_sum   'Be2 Hg1 Cl1'
_cell_volume   69.12
_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  0.47  0.59  0.91  1.0
  Be  Be1  1  0.47  0.59  0.09  1.0
  Hg  Hg2  1  0.0  0.08  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Be Be Hg Cl
Be Be Hg Cl 0 1 o + o 2 3 o o o 