data_TaTl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   5.47
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   94.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Hg
_chemical_formula_sum   'Ta1 Tl2 Hg1'
_cell_volume   93.29
_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  Ta1  1  0.58  0.0  0.15  1.0
  Tl  Tl2  1  0.73  0.74  0.44  1.0
  Tl  Tl3  1  0.11  0.0  0.43  1.0
  Hg  Hg0  1  0.21  0.74  0.82  1.0

data_TaTl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.47
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   94.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Hg
_chemical_formula_sum   'Ta1 Tl2 Hg1'
_cell_volume   93.29
_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  0.58  0.0  0.15  1.0
  Tl  Tl1  1  0.11  0.0  0.43  1.0
  Tl  Tl2  1  0.73  0.74  0.44  1.0
  Hg  Hg3  1  0.21  0.74  0.82  1.0

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