data_TaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12
_cell_length_b   8.12
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2
_chemical_formula_sum   'Ta2 Hg4'
_cell_volume   123.22
_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  0.58  0.47  0.77  1.0
  Ta  Ta5  1  0.58  0.53  0.32  1.0
  Hg  Hg0  1  0.58  0.74  0.77  1.0
  Hg  Hg1  1  0.58  0.26  0.32  1.0
  Hg  Hg2  1  0.58  0.94  0.77  1.0
  Hg  Hg3  1  0.58  0.06  0.32  1.0

data_TaHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   5.17
_cell_length_c   8.12
_cell_angle_alpha   108.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaHg2
_chemical_formula_sum   'Ta2 Hg4'
_cell_volume   123.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.27  0.47  0.97  1.0
  Hg  Hg1  2  0.27  0.74  0.24  1.0
  Hg  Hg2  2  0.27  0.94  0.44  1.0

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