data_BeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCl3
_chemical_formula_sum   'Be6 Cl18'
_cell_volume   712.91
_cell_formula_units_Z   6
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  0.0  0.0  0.52  1.0
  Be  Be1  1  0.0  0.0  0.56  1.0
  Be  Be2  1  0.52  0.61  0.53  1.0
  Be  Be3  1  0.52  0.61  0.58  1.0
  Be  Be4  1  0.0  0.22  0.5  1.0
  Be  Be5  1  0.0  0.22  0.54  1.0
  Cl  Cl6  1  0.0  0.97  0.52  1.0
  Cl  Cl7  1  0.48  0.34  0.52  1.0
  Cl  Cl8  1  0.52  0.34  0.52  1.0
  Cl  Cl9  1  0.52  0.86  0.56  1.0
  Cl  Cl10  1  0.04  0.49  0.56  1.0
  Cl  Cl11  1  0.0  0.49  0.56  1.0
  Cl  Cl12  1  0.52  0.95  0.81  1.0
  Cl  Cl13  1  0.62  0.94  0.81  1.0
  Cl  Cl14  1  0.41  0.94  0.81  1.0
  Cl  Cl15  1  0.52  0.95  0.23  1.0
  Cl  Cl16  1  0.62  0.94  0.23  1.0
  Cl  Cl17  1  0.41  0.94  0.23  1.0
  Cl  Cl18  1  0.0  0.88  0.27  1.0
  Cl  Cl19  1  0.89  0.89  0.27  1.0
  Cl  Cl20  1  0.11  0.89  0.27  1.0
  Cl  Cl21  1  0.0  0.88  0.85  1.0
  Cl  Cl22  1  0.89  0.89  0.85  1.0
  Cl  Cl23  1  0.11  0.89  0.85  1.0

data_BeCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCl3
_chemical_formula_sum   'Be6 Cl18'
_cell_volume   712.91
_cell_formula_units_Z   6
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  0.0  0.0  0.52  1.0
  Be  Be1  1  0.0  0.0  0.56  1.0
  Be  Be2  1  0.0  0.22  0.5  1.0
  Be  Be3  1  0.0  0.22  0.54  1.0
  Be  Be4  1  0.52  0.61  0.53  1.0
  Be  Be5  1  0.52  0.61  0.58  1.0
  Cl  Cl6  1  0.0  0.88  0.27  1.0
  Cl  Cl7  1  0.0  0.88  0.85  1.0
  Cl  Cl8  1  0.0  0.97  0.52  1.0
  Cl  Cl9  1  0.0  0.49  0.56  1.0
  Cl  Cl10  1  0.04  0.49  0.56  1.0
  Cl  Cl11  1  0.11  0.89  0.27  1.0
  Cl  Cl12  1  0.11  0.89  0.85  1.0
  Cl  Cl13  1  0.41  0.94  0.23  1.0
  Cl  Cl14  1  0.41  0.94  0.81  1.0
  Cl  Cl15  1  0.48  0.34  0.52  1.0
  Cl  Cl16  1  0.52  0.34  0.52  1.0
  Cl  Cl17  1  0.52  0.86  0.56  1.0
  Cl  Cl18  1  0.52  0.95  0.23  1.0
  Cl  Cl19  1  0.52  0.95  0.81  1.0
  Cl  Cl20  1  0.62  0.94  0.23  1.0
  Cl  Cl21  1  0.62  0.94  0.81  1.0
  Cl  Cl22  1  0.89  0.89  0.27  1.0
  Cl  Cl23  1  0.89  0.89  0.85  1.0

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