data_Fe2HgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   19.1
_cell_angle_beta   19.1
_cell_angle_gamma   19.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2HgGe
_chemical_formula_sum   'Fe2 Hg1 Ge1'
_cell_volume   65.81
_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
  Fe  Fe0  1  0.0  0.0  0.84  1.0
  Fe  Fe1  1  0.0  0.0  0.69  1.0
  Hg  Hg3  1  0.0  0.0  0.44  1.0
  Ge  Ge2  1  0.0  0.0  0.49  1.0

data_Fe2HgGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   2.95
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2HgGe
_chemical_formula_sum   'Fe4 Hg2 Ge2'
_cell_volume   131.62
_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
  Fe  Fe0  2  0.0  0.0  0.31  1.0
  Fe  Fe1  2  0.0  0.0  0.16  1.0
  Hg  Hg2  2  0.0  0.0  0.56  1.0
  Ge  Ge3  2  0.0  0.0  0.51  1.0

Fe Fe Hg Ge
Fe Fe Hg Ge 0 1 o o o 2 3 o o o 