data_TaSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   3.11
_cell_angle_alpha   90.75
_cell_angle_beta   90.75
_cell_angle_gamma   95.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSn2Hg
_chemical_formula_sum   'Ta1 Sn2 Hg1'
_cell_volume   88.82
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.77  0.01  0.56  1.0
  Sn  Sn2  1  0.77  0.99  0.56  1.0
  Hg  Hg0  1  0.59  0.0  0.0  1.0

data_TaSn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   95.68
_cell_angle_beta   90.75
_cell_angle_gamma   90.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSn2Hg
_chemical_formula_sum   'Ta1 Sn2 Hg1'
_cell_volume   88.82
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.56  0.77  0.01  1.0
  Sn  Sn2  1  0.56  0.77  0.99  1.0
  Hg  Hg3  1  0.0  0.59  0.0  1.0

Ta Sn Sn Hg
Ta Sn Sn Hg 0 2 - - - 0 2 - - o 0 1 - o - 0 1 - o o 0 3 - o o 1 2 o - o 1 3 o o + 1 3 o o o 2 3 o + + 2 3 o + o 