data_NiHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.05
_cell_angle_alpha   98.87
_cell_angle_beta   98.87
_cell_angle_gamma   35.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Ge
_chemical_formula_sum   'Ni1 Hg2 Ge1'
_cell_volume   76.06
_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
  Ni  Ni3  1  0.41  0.0  0.43  1.0
  Hg  Hg1  1  0.01  0.0  0.03  1.0
  Hg  Hg2  1  0.75  0.0  0.62  1.0
  Ge  Ge0  1  0.19  0.0  0.38  1.0

data_NiHg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.05
_cell_length_c   5.11
_cell_angle_alpha   98.87
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Ge
_chemical_formula_sum   'Ni1 Hg2 Ge1'
_cell_volume   76.06
_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
  Ni  Ni0  1  0.0  0.43  0.41  1.0
  Hg  Hg1  1  0.0  0.03  0.01  1.0
  Hg  Hg2  1  0.0  0.62  0.75  1.0
  Ge  Ge3  1  0.0  0.38  0.19  1.0

Ni Hg Hg Ge
Ni Hg Hg Ge 0 3 o o o 0 2 o o o 1 3 o o o 