data_LiZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37
_cell_length_b   9.37
_cell_length_c   9.37
_cell_angle_alpha   20.23
_cell_angle_beta   20.23
_cell_angle_gamma   20.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrHg2
_chemical_formula_sum   'Li1 Zr1 Hg2'
_cell_volume   86.18
_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
  Zr  Zr3  1  0.0  0.0  0.77  1.0
  Hg  Hg0  1  0.0  0.0  0.03  1.0
  Hg  Hg1  1  0.0  0.0  0.5  1.0

data_LiZrHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.7
_cell_length_b   3.29
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   101.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrHg2
_chemical_formula_sum   'Li2 Zr2 Hg4'
_cell_volume   172.36
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  -0.0  0.0  0.23  1.0
  Hg  Hg2  2  -0.0  0.0  0.97  1.0
  Hg  Hg3  2  -0.0  0.0  0.5  1.0

Li Zr Hg Hg
Li Zr Hg Hg 0 2 o o o 0 1 o o - 1 3 o o o 1 2 o o + 3 3 o + - 3 3 + - o 3 3 + o - 