data_BeNbHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   9.57
_cell_angle_alpha   18.13
_cell_angle_beta   18.13
_cell_angle_gamma   18.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbHg2
_chemical_formula_sum   'Be1 Nb1 Hg2'
_cell_volume   74.15
_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  0.23  1.0
  Nb  Nb3  1  0.0  0.0  0.82  1.0
  Hg  Hg1  1  0.0  0.0  0.37  1.0
  Hg  Hg2  1  0.0  0.0  0.93  1.0

data_BeNbHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.02
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   100.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeNbHg2
_chemical_formula_sum   'Be2 Nb2 Hg4'
_cell_volume   148.31
_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  0.77  1.0
  Nb  Nb1  2  -0.0  0.0  0.18  1.0
  Hg  Hg2  2  -0.0  0.0  0.63  1.0
  Hg  Hg3  2  -0.0  0.0  0.07  1.0

Be Nb Hg Hg
Be Nb Hg Hg 0 2 o o o 1 3 o o o 