data_NiHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgGe2
_chemical_formula_sum   'Ni1 Hg1 Ge2'
_cell_volume   70.88
_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  0.0  0.0  0.13  1.0
  Hg  Hg2  1  0.51  0.51  0.17  1.0
  Ge  Ge0  1  0.51  0.51  0.36  1.0
  Ge  Ge1  1  0.0  0.0  0.7  1.0

data_NiHgGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiHgGe2
_chemical_formula_sum   'Ni2 Hg2 Ge4'
_cell_volume   141.76
_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
  Ni  Ni0  2  0.0  0.0  0.13  1.0
  Hg  Hg1  2  0.01  0.5  0.17  1.0
  Ge  Ge2  2  0.0  0.0  0.7  1.0
  Ge  Ge3  2  0.01  0.5  0.36  1.0

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