data_BaHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   131.91
_cell_angle_beta   131.91
_cell_angle_gamma   70.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgGe2
_chemical_formula_sum   'Ba1 Hg1 Ge2'
_cell_volume   113.38
_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  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.85  1.0
  Ge  Ge1  1  0.42  0.0  0.42  1.0
  Ge  Ge2  1  0.0  0.42  0.42  1.0

data_BaHgGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   125.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHgGe2
_chemical_formula_sum   'Ba2 Hg2 Ge4'
_cell_volume   226.76
_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  0.0  1.0
  Hg  Hg1  2  0.15  0.0  0.15  1.0
  Ge  Ge2  4  0.28  0.29  0.99  1.0

Ba Hg Ge Ge