data_Sr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.02
_cell_length_b   11.02
_cell_length_c   11.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Hg
_chemical_formula_sum   'Sr16 Hg8'
_cell_volume   946.25
_cell_formula_units_Z   8
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
  Sr  Sr8  1  0.95  0.84  0.84  1.0
  Sr  Sr9  1  0.84  0.95  0.84  1.0
  Sr  Sr10  1  0.95  0.95  0.95  1.0
  Sr  Sr11  1  0.84  0.84  0.95  1.0
  Sr  Sr12  1  0.69  0.69  0.71  1.0
  Sr  Sr13  1  0.67  0.69  0.69  1.0
  Sr  Sr14  1  0.69  0.67  0.69  1.0
  Sr  Sr15  1  0.69  0.71  0.69  1.0
  Sr  Sr16  1  0.71  0.69  0.69  1.0
  Sr  Sr17  1  0.69  0.69  0.67  1.0
  Sr  Sr18  1  0.79  0.79  0.77  1.0
  Sr  Sr19  1  0.81  0.79  0.79  1.0
  Sr  Sr20  1  0.79  0.81  0.79  1.0
  Sr  Sr21  1  0.79  0.77  0.79  1.0
  Sr  Sr22  1  0.77  0.79  0.79  1.0
  Sr  Sr23  1  0.79  0.79  0.81  1.0
  Hg  Hg0  1  0.18  0.18  0.4  1.0
  Hg  Hg1  1  0.4  0.4  0.4  1.0
  Hg  Hg2  1  0.18  0.4  0.18  1.0
  Hg  Hg3  1  0.4  0.18  0.18  1.0
  Hg  Hg4  1  0.3  0.3  0.08  1.0
  Hg  Hg5  1  0.08  0.08  0.08  1.0
  Hg  Hg6  1  0.3  0.08  0.3  1.0
  Hg  Hg7  1  0.08  0.3  0.3  1.0

data_Sr2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.02
_cell_length_b   11.02
_cell_length_c   26.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sr2Hg
_chemical_formula_sum   'Sr48 Hg24'
_cell_volume   2838.74
_cell_formula_units_Z   24
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
  Sr  Sr0  9  0.01  0.01  0.3  1.0
  Sr  Sr1  9  0.01  0.01  0.2  1.0
  Sr  Sr2  9  0.01  0.01  0.22  1.0
  Sr  Sr3  9  0.01  0.01  0.32  1.0
  Sr  Sr4  9  0.03  0.07  0.12  1.0
  Sr  Sr5  3  0.0  0.0  0.05  1.0
  Hg  Hg6  9  0.07  0.14  0.74  1.0
  Hg  Hg7  9  0.14  0.07  0.78  1.0
  Hg  Hg8  3  0.0  0.0  0.6  1.0
  Hg  Hg9  3  0.0  0.0  0.92  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Hg Hg Hg Hg Hg Hg Hg Hg