data_LiTaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.22
_cell_angle_alpha   105.09
_cell_angle_beta   105.09
_cell_angle_gamma   29.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaHg2
_chemical_formula_sum   'Li1 Ta1 Hg2'
_cell_volume   78.71
_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  0.73  0.0  0.92  1.0
  Ta  Ta3  1  0.86  0.0  0.77  1.0
  Hg  Hg0  1  0.75  0.0  0.53  1.0
  Hg  Hg1  1  0.86  0.0  0.32  1.0

data_LiTaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.22
_cell_length_c   5.65
_cell_angle_alpha   105.09
_cell_angle_beta   104.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaHg2
_chemical_formula_sum   'Li1 Ta1 Hg2'
_cell_volume   78.71
_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  0.92  0.73  1.0
  Ta  Ta1  1  0.0  0.77  0.86  1.0
  Hg  Hg2  1  0.0  0.32  0.86  1.0
  Hg  Hg3  1  0.0  0.53  0.75  1.0

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