data_ZrHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Ge
_chemical_formula_sum   'Zr1 Hg2 Ge1'
_cell_volume   87.49
_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
  Zr  Zr3  1  0.0  0.0  0.33  1.0
  Hg  Hg1  1  0.59  0.59  0.21  1.0
  Hg  Hg2  1  0.59  0.59  0.46  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_ZrHg2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrHg2Ge
_chemical_formula_sum   'Zr2 Hg4 Ge2'
_cell_volume   174.98
_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
  Zr  Zr0  2  0.0  0.0  0.33  1.0
  Hg  Hg1  2  0.09  0.5  0.21  1.0
  Hg  Hg2  2  0.09  0.5  0.46  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0

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