data_LiNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   2.89
_cell_angle_alpha   100.95
_cell_angle_beta   100.95
_cell_angle_gamma   114.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiHg2
_chemical_formula_sum   'Li1 Ni1 Hg2'
_cell_volume   69.58
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.89  0.0  0.0  1.0
  Hg  Hg0  1  0.94  0.77  0.35  1.0
  Hg  Hg1  1  0.94  0.23  0.35  1.0

data_LiNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   114.07
_cell_angle_beta   100.95
_cell_angle_gamma   100.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiHg2
_chemical_formula_sum   'Li1 Ni1 Hg2'
_cell_volume   69.58
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.89  0.0  1.0
  Hg  Hg2  1  0.35  0.94  0.23  1.0
  Hg  Hg3  1  0.35  0.94  0.77  1.0

Li Ni Hg Hg
Li Ni Hg Hg 0 1 - o o 0 2 - - o 0 2 - - - 1 2 o - o 1 3 o o o 