data_BeHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg4
_chemical_formula_sum   'Be4 Hg16'
_cell_volume   465.21
_cell_formula_units_Z   4
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
  Be  Be0  1  0.78  0.78  0.78  1.0
  Be  Be1  1  0.9  0.1  0.1  1.0
  Be  Be2  1  0.1  0.9  0.1  1.0
  Be  Be3  1  0.1  0.1  0.9  1.0
  Hg  Hg4  1  0.36  0.36  0.36  1.0
  Hg  Hg5  1  0.48  0.52  0.52  1.0
  Hg  Hg6  1  0.52  0.48  0.52  1.0
  Hg  Hg7  1  0.52  0.52  0.48  1.0
  Hg  Hg8  1  0.0  0.0  0.79  1.0
  Hg  Hg9  1  0.0  0.0  0.97  1.0
  Hg  Hg10  1  0.0  0.79  0.0  1.0
  Hg  Hg11  1  0.0  0.97  0.0  1.0
  Hg  Hg12  1  0.79  0.0  0.0  1.0
  Hg  Hg13  1  0.97  0.0  0.0  1.0
  Hg  Hg14  1  0.88  0.0  0.44  1.0
  Hg  Hg15  1  0.0  0.88  0.44  1.0
  Hg  Hg16  1  0.0  0.44  0.88  1.0
  Hg  Hg17  1  0.88  0.44  0.0  1.0
  Hg  Hg18  1  0.44  0.88  0.0  1.0
  Hg  Hg19  1  0.44  0.0  0.88  1.0

data_BeHg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.81
_cell_length_b   13.81
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeHg4
_chemical_formula_sum   'Be12 Hg48'
_cell_volume   1395.64
_cell_formula_units_Z   12
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
  Be  Be0  9  0.07  0.13  0.03  1.0
  Be  Be1  3  0.0  0.0  0.78  1.0
  Hg  Hg2  18  0.0  0.44  0.44  1.0
  Hg  Hg3  9  0.01  0.02  0.99  1.0
  Hg  Hg4  9  0.02  0.03  0.51  1.0
  Hg  Hg5  9  0.07  0.14  0.93  1.0
  Hg  Hg6  3  0.0  0.0  0.36  1.0

Be Be Be Be Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg
Be Be Be Be Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg 0 12 o + + 0 8 + + o 0 9 + + o 0 13 o + + 0 11 + o + 0 10 + o + 1 12 o o o 2 10 o o o 3 8 o o o 4 7 o o o 4 6 o o o 4 5 o o o 5 6 o o o 5 7 o o o 6 7 o o o 9 13 - o + 9 11 o - + 11 13 - + o 14 15 + - o 16 17 - o + 18 19 o + - 