data_TbHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbHg3
_chemical_formula_sum   'Tb2 Hg6'
_cell_volume   194.28
_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
  Tb  Tb0  1  0.0  0.85  0.26  1.0
  Tb  Tb1  1  0.34  0.93  0.78  1.0
  Hg  Hg2  1  0.0  0.92  0.78  1.0
  Hg  Hg3  1  0.68  0.82  0.78  1.0
  Hg  Hg4  1  0.32  0.82  0.78  1.0
  Hg  Hg5  1  0.34  0.86  0.26  1.0
  Hg  Hg6  1  0.66  0.96  0.26  1.0
  Hg  Hg7  1  0.01  0.96  0.26  1.0

data_TbHg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.04
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TbHg3
_chemical_formula_sum   'Tb2 Hg6'
_cell_volume   194.28
_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
  Tb  Tb0  2  0.24  0.83  0.46  1.0
  Hg  Hg1  2  0.24  0.17  0.47  1.0
  Hg  Hg2  2  0.24  0.49  0.57  1.0
  Hg  Hg3  2  0.24  0.84  0.57  1.0

Tb Tb Hg Hg Hg Hg Hg Hg