data_Zr5Hg24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52
_cell_length_b   9.52
_cell_length_c   9.52
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Hg24
_chemical_formula_sum   'Zr5 Hg24'
_cell_volume   663.56
_cell_formula_units_Z   1
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
  Zr  Zr24  1  0.43  0.57  0.43  1.0
  Zr  Zr25  1  0.57  0.43  0.43  1.0
  Zr  Zr26  1  0.43  0.43  0.57  1.0
  Zr  Zr27  1  0.07  0.07  0.07  1.0
  Zr  Zr28  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.99  0.01  0.08  1.0
  Hg  Hg1  1  0.01  0.99  0.08  1.0
  Hg  Hg2  1  0.99  0.99  0.9  1.0
  Hg  Hg3  1  0.5  0.5  0.41  1.0
  Hg  Hg4  1  0.99  0.9  0.99  1.0
  Hg  Hg5  1  0.5  0.41  0.5  1.0
  Hg  Hg6  1  0.01  0.08  0.99  1.0
  Hg  Hg7  1  0.99  0.08  0.01  1.0
  Hg  Hg8  1  0.08  0.01  0.99  1.0
  Hg  Hg9  1  0.08  0.99  0.01  1.0
  Hg  Hg10  1  0.41  0.5  0.5  1.0
  Hg  Hg11  1  0.9  0.99  0.99  1.0
  Hg  Hg12  1  0.43  0.57  1.0  1.0
  Hg  Hg13  1  0.57  0.43  1.0  1.0
  Hg  Hg14  1  0.93  0.93  0.5  1.0
  Hg  Hg15  1  0.57  0.57  0.99  1.0
  Hg  Hg16  1  0.93  0.5  0.93  1.0
  Hg  Hg17  1  0.57  0.99  0.57  1.0
  Hg  Hg18  1  0.57  1.0  0.43  1.0
  Hg  Hg19  1  0.43  1.0  0.57  1.0
  Hg  Hg20  1  1.0  0.57  0.43  1.0
  Hg  Hg21  1  1.0  0.43  0.57  1.0
  Hg  Hg22  1  0.99  0.57  0.57  1.0
  Hg  Hg23  1  0.5  0.93  0.93  1.0

data_Zr5Hg24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.54
_cell_length_b   15.54
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr5Hg24
_chemical_formula_sum   'Zr15 Hg72'
_cell_volume   1990.69
_cell_formula_units_Z   3
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Zr  Zr0  9  0.1  0.05  0.48  1.0
  Zr  Zr1  3  0.0  0.0  -0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.07  1.0
  Hg  Hg3  18  0.06  0.02  0.03  1.0
  Hg  Hg4  18  0.1  0.34  0.33  1.0
  Hg  Hg5  9  0.03  0.06  0.96  1.0
  Hg  Hg6  9  0.03  0.06  0.47  1.0
  Hg  Hg7  9  0.05  0.52  0.45  1.0
  Hg  Hg8  9  0.19  0.38  0.38  1.0

Zr Zr Zr Zr Zr Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg