data_LiYHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   143.43
_cell_angle_beta   129.47
_cell_angle_gamma   63.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYHg2
_chemical_formula_sum   'Li1 Y1 Hg2'
_cell_volume   95.29
_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  0.81  1.0
  Y  Y3  1  0.0  0.54  0.62  1.0
  Hg  Hg0  1  0.0  0.0  0.11  1.0
  Hg  Hg1  1  0.86  0.0  0.54  1.0

data_LiYHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.07
_cell_length_c   5.94
_cell_angle_alpha   115.26
_cell_angle_beta   108.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYHg2
_chemical_formula_sum   'Li1 Y1 Hg2'
_cell_volume   95.29
_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  0.81  0.81  1.0
  Y  Y1  1  0.46  0.09  0.09  1.0
  Hg  Hg2  1  0.0  0.11  0.11  1.0
  Hg  Hg3  1  0.0  0.54  0.68  1.0

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