data_GdB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdB12
_chemical_formula_sum   'Gd1 B12'
_cell_volume   106.18
_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
  Gd  Gd0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.49  0.03  0.76  1.0
  B  B2  1  0.03  0.49  0.76  1.0
  B  B3  1  0.76  0.49  0.03  1.0
  B  B4  1  0.76  0.49  0.49  1.0
  B  B5  1  0.03  0.03  0.76  1.0
  B  B6  1  0.49  0.49  0.76  1.0
  B  B7  1  0.03  0.76  0.03  1.0
  B  B8  1  0.03  0.76  0.49  1.0
  B  B9  1  0.76  0.03  0.03  1.0
  B  B10  1  0.49  0.76  0.49  1.0
  B  B11  1  0.49  0.76  0.03  1.0
  B  B12  1  0.76  0.03  0.49  1.0

data_GdB12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GdB12
_chemical_formula_sum   'Gd3 B36'
_cell_volume   318.54
_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+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
  Gd  Gd0  3  0.0  0.0  0.0  1.0
  B  B1  18  0.0  0.27  0.24  1.0
  B  B2  9  0.09  0.18  0.42  1.0
  B  B3  9  0.18  0.09  0.06  1.0

Gd B B B B B B B B B B B B
Gd B B B B B B B B B B B B 0 7 o - o 0 9 - o o 0 5 o o - 1 11 o - + 1 12 o o o 2 3 - o + 2 8 o o o 3 11 o o o 4 10 o o o 4 6 o o o 5 7 o - + 5 9 - o + 6 10 o o o 7 9 - + o 8 12 - + o 