data_LiTa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.7
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Hg
_chemical_formula_sum   'Li1 Ta2 Hg1'
_cell_volume   71.8
_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  0.0  1.0
  Ta  Ta2  1  0.42  0.35  0.32  1.0
  Ta  Ta3  1  0.42  0.35  0.06  1.0
  Hg  Hg0  1  0.0  0.0  0.69  1.0

data_LiTa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.7
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Hg
_chemical_formula_sum   'Li1 Ta2 Hg1'
_cell_volume   71.8
_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  0.0  1.0
  Ta  Ta1  1  0.42  0.35  0.06  1.0
  Ta  Ta2  1  0.42  0.35  0.32  1.0
  Hg  Hg3  1  0.0  0.0  0.69  1.0

Li Ta Ta Hg
Li Ta Ta Hg 0 3 o o - 1 2 o o o 