data_BaHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.64
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   104.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Ge
_chemical_formula_sum   'Ba1 Hg2 Ge1'
_cell_volume   123.24
_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  0.09  0.32  0.35  1.0
  Hg  Hg2  1  0.68  0.32  0.41  1.0
  Hg  Hg3  1  0.93  0.0  0.27  1.0
  Ge  Ge1  1  0.27  0.0  0.14  1.0

data_BaHg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.64
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   104.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Ge
_chemical_formula_sum   'Ba1 Hg2 Ge1'
_cell_volume   123.24
_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  0.09  0.32  0.35  1.0
  Hg  Hg1  1  0.68  0.32  0.41  1.0
  Hg  Hg2  1  0.93  0.0  0.27  1.0
  Ge  Ge3  1  0.27  0.0  0.14  1.0

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