data_La22Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.33
_cell_length_b   13.33
_cell_length_c   13.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La22Hg
_chemical_formula_sum   'La44 Hg2'
_cell_volume   1673.96
_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
  La  La2  1  0.58  0.98  0.87  1.0
  La  La3  1  0.58  0.87  0.98  1.0
  La  La4  1  0.27  0.87  0.87  1.0
  La  La5  1  0.27  0.98  0.98  1.0
  La  La6  1  0.87  0.27  0.87  1.0
  La  La7  1  0.98  0.27  0.98  1.0
  La  La8  1  0.87  0.58  0.98  1.0
  La  La9  1  0.98  0.58  0.87  1.0
  La  La10  1  0.87  0.98  0.58  1.0
  La  La11  1  0.98  0.87  0.58  1.0
  La  La12  1  0.98  0.98  0.27  1.0
  La  La13  1  0.87  0.87  0.27  1.0
  La  La14  1  0.56  0.26  0.58  1.0
  La  La15  1  0.56  0.58  0.26  1.0
  La  La16  1  0.29  0.26  0.26  1.0
  La  La17  1  0.29  0.58  0.58  1.0
  La  La18  1  0.26  0.26  0.29  1.0
  La  La19  1  0.58  0.58  0.29  1.0
  La  La20  1  0.26  0.58  0.56  1.0
  La  La21  1  0.58  0.26  0.56  1.0
  La  La22  1  0.26  0.56  0.58  1.0
  La  La23  1  0.58  0.56  0.26  1.0
  La  La24  1  0.58  0.29  0.58  1.0
  La  La25  1  0.26  0.29  0.26  1.0
  La  La26  1  0.14  0.48  0.14  1.0
  La  La27  1  0.14  0.79  0.14  1.0
  La  La28  1  0.14  0.14  0.79  1.0
  La  La29  1  0.14  0.14  0.48  1.0
  La  La30  1  0.79  0.14  0.14  1.0
  La  La31  1  0.48  0.14  0.14  1.0
  La  La32  1  0.42  0.42  0.08  1.0
  La  La33  1  0.42  0.42  0.77  1.0
  La  La34  1  0.42  0.77  0.42  1.0
  La  La35  1  0.42  0.08  0.42  1.0
  La  La36  1  0.77  0.42  0.42  1.0
  La  La37  1  0.08  0.42  0.42  1.0
  La  La38  1  0.07  0.36  0.07  1.0
  La  La39  1  0.07  0.07  0.36  1.0
  La  La40  1  0.36  0.07  0.07  1.0
  La  La41  1  0.36  0.36  0.36  1.0
  La  La42  1  0.07  0.78  0.07  1.0
  La  La43  1  0.07  0.07  0.78  1.0
  La  La44  1  0.78  0.07  0.07  1.0
  La  La45  1  0.78  0.78  0.78  1.0
  Hg  Hg0  1  0.71  0.71  0.71  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0

data_La22Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.33
_cell_length_b   13.33
_cell_length_c   32.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La22Hg
_chemical_formula_sum   'La132 Hg6'
_cell_volume   5021.87
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  La  La0  18  0.17  0.43  0.86  1.0
  La  La1  18  0.21  0.09  0.53  1.0
  La  La2  9  0.01  0.02  0.73  1.0
  La  La3  9  0.07  0.53  0.66  1.0
  La  La4  9  0.1  0.19  0.84  1.0
  La  La5  9  0.1  0.2  0.93  1.0
  La  La6  9  0.1  0.55  0.13  1.0
  La  La7  9  0.1  0.55  0.42  1.0
  La  La8  9  0.19  0.1  0.03  1.0
  La  La9  9  0.2  0.1  0.51  1.0
  La  La10  9  0.22  0.44  0.65  1.0
  La  La11  9  0.22  0.44  0.36  1.0
  La  La12  3  0.0  0.0  0.22  1.0
  La  La13  3  0.0  0.0  0.64  1.0
  Hg  Hg14  3  0.0  0.0  0.0  1.0
  Hg  Hg15  3  0.0  0.0  0.29  1.0

La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La La Hg Hg