data_BaHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   32.92
_cell_angle_beta   32.92
_cell_angle_gamma   32.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Ge
_chemical_formula_sum   'Ba1 Hg2 Ge1'
_cell_volume   117.24
_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
  Ba  Ba0  1  0.0  0.0  0.89  1.0
  Hg  Hg2  1  0.0  0.0  0.63  1.0
  Hg  Hg3  1  0.0  0.0  0.25  1.0
  Ge  Ge1  1  0.0  0.0  0.37  1.0

data_BaHg2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.5
_cell_length_b   4.33
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   109.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHg2Ge
_chemical_formula_sum   'Ba2 Hg4 Ge2'
_cell_volume   234.48
_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
  Ba  Ba0  2  0.0  0.0  0.11  1.0
  Hg  Hg1  2  0.0  0.0  0.37  1.0
  Hg  Hg2  2  0.0  0.0  0.75  1.0
  Ge  Ge3  2  0.0  0.0  0.63  1.0

Ba Hg Hg Ge
Ba Hg Hg Ge 0 1 o o o 1 3 o o o 2 3 o o o 