data_HgGe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   3.45
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   100.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe2B
_chemical_formula_sum   'Hg1 Ge2 B1'
_cell_volume   77.51
_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
  Hg  Hg3  1  0.02  0.72  0.39  1.0
  Ge  Ge1  1  0.04  0.72  0.27  1.0
  Ge  Ge2  1  0.62  0.0  0.19  1.0
  B  B0  1  0.99  0.0  0.72  1.0

data_HgGe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.45
_cell_length_c   5.14
_cell_angle_alpha   100.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe2B
_chemical_formula_sum   'Hg1 Ge2 B1'
_cell_volume   77.51
_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
  Hg  Hg0  1  0.28  0.98  0.61  1.0
  Ge  Ge1  1  0.0  0.38  0.81  1.0
  Ge  Ge2  1  0.28  0.96  0.73  1.0
  B  B3  1  0.0  0.01  0.28  1.0

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