data_LiZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.33
_cell_angle_alpha   96.11
_cell_angle_beta   96.11
_cell_angle_gamma   33.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrHg2
_chemical_formula_sum   'Li1 Zr1 Hg2'
_cell_volume   85.95
_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  0.86  0.0  0.33  1.0
  Zr  Zr3  1  0.22  0.0  0.23  1.0
  Hg  Hg0  1  0.45  0.0  0.06  1.0
  Hg  Hg1  1  0.6  0.0  0.61  1.0

data_LiZrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.33
_cell_length_c   5.43
_cell_angle_alpha   96.11
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrHg2
_chemical_formula_sum   'Li1 Zr1 Hg2'
_cell_volume   85.95
_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  0.33  0.86  1.0
  Zr  Zr1  1  0.0  0.23  0.22  1.0
  Hg  Hg2  1  0.0  0.06  0.45  1.0
  Hg  Hg3  1  0.0  0.61  0.6  1.0

Li Zr Hg Hg