data_BeZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZn2
_chemical_formula_sum   'Be8 Zn16'
_cell_volume   305.24
_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
  Be  Be0  1  0.81  0.81  0.53  1.0
  Be  Be1  1  0.53  0.53  0.53  1.0
  Be  Be2  1  0.81  0.53  0.81  1.0
  Be  Be3  1  0.53  0.81  0.81  1.0
  Be  Be4  1  0.21  0.21  0.83  1.0
  Be  Be5  1  0.83  0.83  0.83  1.0
  Be  Be6  1  0.21  0.83  0.21  1.0
  Be  Be7  1  0.83  0.21  0.21  1.0
  Zn  Zn8  1  0.34  0.01  0.01  1.0
  Zn  Zn9  1  0.01  0.34  0.01  1.0
  Zn  Zn10  1  0.34  0.34  0.34  1.0
  Zn  Zn11  1  0.01  0.01  0.34  1.0
  Zn  Zn12  1  0.02  0.02  0.98  1.0
  Zn  Zn13  1  0.06  0.02  0.02  1.0
  Zn  Zn14  1  0.02  0.06  0.02  1.0
  Zn  Zn15  1  0.02  0.98  0.02  1.0
  Zn  Zn16  1  0.98  0.02  0.02  1.0
  Zn  Zn17  1  0.02  0.02  0.06  1.0
  Zn  Zn18  1  0.34  0.34  0.38  1.0
  Zn  Zn19  1  0.3  0.34  0.34  1.0
  Zn  Zn20  1  0.34  0.3  0.34  1.0
  Zn  Zn21  1  0.34  0.38  0.34  1.0
  Zn  Zn22  1  0.38  0.34  0.34  1.0
  Zn  Zn23  1  0.34  0.34  0.3  1.0

data_BeZn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   18.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeZn2
_chemical_formula_sum   'Be24 Zn48'
_cell_volume   915.71
_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
  Be  Be0  9  0.18  0.09  0.28  1.0
  Be  Be1  9  0.21  0.41  0.59  1.0
  Be  Be2  3  0.0  0.0  0.17  1.0
  Be  Be3  3  0.0  0.0  0.47  1.0
  Zn  Zn4  9  0.01  0.03  0.97  1.0
  Zn  Zn5  9  0.01  0.03  0.64  1.0
  Zn  Zn6  9  0.03  0.01  0.67  1.0
  Zn  Zn7  9  0.03  0.01  1.0  1.0
  Zn  Zn8  9  0.11  0.22  0.88  1.0
  Zn  Zn9  3  0.0  0.0  0.66  1.0

Be Be Be Be Be Be Be Be Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
Be Be Be Be Be Be Be Be Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 2 o o o 0 3 o o o 0 11 + + o 0 5 o o o 0 1 o o o 1 23 o o o 1 22 o o o 1 21 o o o 1 20 o o o 1 19 o o o 1 18 o o o 1 10 o o o 1 4 o o o 1 9 o o + 1 9 + o o 1 8 o o + 1 8 o + o 1 11 o + o 1 11 + o o 1 6 o o o 1 7 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 9 + o + 2 5 o o o 3 8 o + + 3 5 o o o 4 12 o o o 4 17 o o + 4 14 o o + 4 13 o o + 4 9 o o + 4 8 o o + 6 17 o + o 6 14 o + o 6 13 o + o 6 15 o o o 6 11 o + o 6 8 o + o 7 17 + o o 7 14 + o o 7 13 + o o 7 16 o o o 7 11 + o o 7 9 + o o 8 13 o o o 9 14 o o o 10 20 o o o 10 19 o o o 10 23 o o o 11 17 o o o 12 15 o - + 12 16 - o + 13 17 o o o 13 14 o o o 14 17 o o o 15 16 - + o 18 22 o o o 18 21 o o o 21 22 o o o 