data_LiHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg2Se
_chemical_formula_sum   'Li1 Hg2 Se1'
_cell_volume   94.42
_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  0.51  1.0
  Hg  Hg0  1  0.0  0.0  0.09  1.0
  Hg  Hg1  1  0.14  0.0  0.83  1.0
  Se  Se3  1  0.14  0.0  0.07  1.0

data_LiHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg2Se
_chemical_formula_sum   'Li1 Hg2 Se1'
_cell_volume   94.42
_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  0.51  1.0
  Hg  Hg1  1  0.0  0.0  0.09  1.0
  Hg  Hg2  1  0.14  0.0  0.83  1.0
  Se  Se3  1  0.14  0.0  0.07  1.0

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