data_Hg2GeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   138.48
_cell_angle_beta   138.48
_cell_angle_gamma   60.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeSb
_chemical_formula_sum   'Hg2 Ge1 Sb1'
_cell_volume   98.64
_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  Hg1  1  0.16  0.0  0.64  1.0
  Hg  Hg2  1  0.0  0.16  0.64  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.28  1.0

data_Hg2GeSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   120.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2GeSb
_chemical_formula_sum   'Hg4 Ge2 Sb2'
_cell_volume   197.27
_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
  Hg  Hg0  4  0.44  0.08  0.52  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.22  0.5  0.72  1.0

Hg Hg Ge Sb
Hg Hg Ge Sb 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 