data_TaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2
_chemical_formula_sum   'Ta2 Hg4'
_cell_volume   122.32
_cell_formula_units_Z   2
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  Ta4  1  0.44  0.41  0.44  1.0
  Ta  Ta5  1  0.0  0.82  0.48  1.0
  Hg  Hg0  1  0.0  0.0  0.96  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.82  0.44  1.0
  Hg  Hg3  1  0.44  0.41  0.48  1.0

data_TaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2
_chemical_formula_sum   'Ta2 Hg4'
_cell_volume   122.32
_cell_formula_units_Z   2
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  0.82  0.48  1.0
  Ta  Ta1  1  0.44  0.41  0.44  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.96  1.0
  Hg  Hg4  1  0.0  0.82  0.44  1.0
  Hg  Hg5  1  0.44  0.41  0.48  1.0

Ta Ta Hg Hg Hg Hg
Ta Ta Hg Hg Hg Hg 0 5 o o o 1 4 o o o 2 3 o o + 