data_Hg2GeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   147.6
_cell_angle_beta   134.33
_cell_angle_gamma   57.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeW
_chemical_formula_sum   'Hg2 Ge1 W1'
_cell_volume   76.37
_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  0.0  0.27  0.57  1.0
  Hg  Hg2  1  0.63  0.0  0.57  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.14  1.0

data_Hg2GeW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.54
_cell_length_c   5.86
_cell_angle_alpha   112.83
_cell_angle_beta   106.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeW
_chemical_formula_sum   'Hg2 Ge1 W1'
_cell_volume   76.37
_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  0.06  0.43  0.06  1.0
  Hg  Hg1  1  0.43  0.7  0.7  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.86  0.86  0.86  1.0

Hg Hg Ge W
Hg Hg Ge W 0 3 o o o 1 2 + o + 2 3 o o o 