data_Hg4Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg4Sb5
_chemical_formula_sum   'Hg8 Sb10'
_cell_volume   513.98
_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
  Hg  Hg0  1  0.0  0.0  0.9  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.13  0.96  0.85  1.0
  Hg  Hg3  1  0.45  0.0  0.85  1.0
  Hg  Hg4  1  0.77  0.59  0.85  1.0
  Hg  Hg5  1  0.23  0.59  0.95  1.0
  Hg  Hg6  1  0.27  0.0  0.95  1.0
  Hg  Hg7  1  0.87  0.96  0.95  1.0
  Sb  Sb8  1  0.57  0.46  0.85  1.0
  Sb  Sb9  1  0.57  0.0  0.85  1.0
  Sb  Sb10  1  0.21  0.09  0.85  1.0
  Sb  Sb11  1  0.79  0.09  0.95  1.0
  Sb  Sb12  1  0.15  0.0  0.95  1.0
  Sb  Sb13  1  0.43  0.46  0.95  1.0
  Sb  Sb14  1  0.0  0.03  0.9  1.0
  Sb  Sb15  1  0.36  0.52  0.0  1.0
  Sb  Sb16  1  0.36  0.52  0.9  1.0
  Sb  Sb17  1  0.0  0.03  0.0  1.0

data_Hg4Sb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.81
_cell_length_b   8.72
_cell_length_c   8.72
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg4Sb5
_chemical_formula_sum   'Hg8 Sb10'
_cell_volume   513.98
_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
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.85  0.13  0.96  1.0
  Hg  Hg2  1  0.85  0.45  0.0  1.0
  Hg  Hg3  1  0.85  0.77  0.59  1.0
  Hg  Hg4  1  0.9  0.0  0.0  1.0
  Hg  Hg5  1  0.95  0.23  0.59  1.0
  Hg  Hg6  1  0.95  0.27  0.0  1.0
  Hg  Hg7  1  0.95  0.87  0.96  1.0
  Sb  Sb8  1  -0.0  0.36  0.52  1.0
  Sb  Sb9  1  0.0  -0.0  0.03  1.0
  Sb  Sb10  1  0.85  0.21  0.09  1.0
  Sb  Sb11  1  0.85  0.57  0.0  1.0
  Sb  Sb12  1  0.85  0.57  0.46  1.0
  Sb  Sb13  1  0.9  -0.0  0.03  1.0
  Sb  Sb14  1  0.9  0.36  0.52  1.0
  Sb  Sb15  1  0.95  0.15  0.0  1.0
  Sb  Sb16  1  0.95  0.43  0.46  1.0
  Sb  Sb17  1  0.95  0.79  0.09  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb