data_LiTaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   147.56
_cell_angle_beta   129.88
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaHg
_chemical_formula_sum   'Li1 Ta1 Hg1'
_cell_volume   54.42
_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  Li1  1  0.0  0.0  0.84  1.0
  Ta  Ta2  1  0.0  0.0  0.94  1.0
  Hg  Hg0  1  0.0  0.0  0.03  1.0

data_LiTaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.33
_cell_length_c   5.11
_cell_angle_alpha   115.06
_cell_angle_beta   106.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaHg
_chemical_formula_sum   'Li1 Ta1 Hg1'
_cell_volume   54.42
_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  0.16  0.16  0.16  1.0
  Ta  Ta1  1  0.06  0.06  0.06  1.0
  Hg  Hg2  1  0.97  0.97  0.97  1.0

Li Ta Hg
Li Ta Hg 0 1 o o o 1 2 o o + 