data_BeCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79
_cell_length_b   8.79
_cell_length_c   8.79
_cell_angle_alpha   21.47
_cell_angle_beta   21.47
_cell_angle_gamma   21.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCdHg2
_chemical_formula_sum   'Be1 Cd1 Hg2'
_cell_volume   79.85
_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  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.88  1.0
  Hg  Hg2  1  0.0  0.0  0.96  1.0
  Hg  Hg3  1  0.0  0.0  0.81  1.0

data_BeCdHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.68
_cell_length_b   3.28
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   102.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCdHg2
_chemical_formula_sum   'Be2 Cd2 Hg4'
_cell_volume   159.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Cd  Cd1  2  -0.0  0.0  0.12  1.0
  Hg  Hg2  2  -0.0  0.0  0.19  1.0
  Hg  Hg3  2  0.0  0.0  0.04  1.0

Be Cd Hg Hg