data_CaHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Ge
_chemical_formula_sum   'Ca1 Hg2 Ge1'
_cell_volume   97.65
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.91  0.91  0.93  1.0
  Hg  Hg3  1  0.91  0.91  0.78  1.0
  Ge  Ge1  1  0.0  0.0  0.36  1.0

data_CaHg2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHg2Ge
_chemical_formula_sum   'Ca2 Hg4 Ge2'
_cell_volume   195.3
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.41  0.5  0.78  1.0
  Hg  Hg2  2  0.41  0.5  0.93  1.0
  Ge  Ge3  2  0.0  0.0  0.36  1.0

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