data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.17
_cell_length_c   6.81
_cell_angle_alpha   104.0
_cell_angle_beta   97.22
_cell_angle_gamma   90.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeH3
_chemical_formula_sum   'Li6 Be6 H18'
_cell_volume   244.77
_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
  Li  Li0  1  0.03  0.63  0.03  1.0
  Li  Li1  1  0.12  0.88  0.52  1.0
  Li  Li2  1  0.26  0.96  0.95  1.0
  Li  Li3  1  0.89  0.56  0.61  1.0
  Li  Li4  1  0.31  0.98  0.07  1.0
  Li  Li5  1  0.84  0.54  0.49  1.0
  Be  Be6  1  0.1  0.76  0.13  1.0
  Be  Be7  1  0.05  0.76  0.43  1.0
  Be  Be8  1  0.07  0.29  0.07  1.0
  Be  Be9  1  0.09  0.23  0.48  1.0
  Be  Be10  1  0.51  0.53  0.84  1.0
  Be  Be11  1  0.64  0.99  0.72  1.0
  H  H12  1  0.51  0.62  0.77  1.0
  H  H13  1  0.64  0.9  0.79  1.0
  H  H14  1  0.32  0.68  0.71  1.0
  H  H15  1  0.83  0.84  0.85  1.0
  H  H16  1  0.33  0.4  0.74  1.0
  H  H17  1  0.83  0.11  0.82  1.0
  H  H18  1  0.74  0.07  0.41  1.0
  H  H19  1  0.41  0.45  0.14  1.0
  H  H20  1  0.87  0.94  0.51  1.0
  H  H21  1  0.28  0.58  0.04  1.0
  H  H22  1  0.98  0.01  0.21  1.0
  H  H23  1  0.18  0.51  0.35  1.0
  H  H24  1  0.21  0.99  0.82  1.0
  H  H25  1  0.94  0.53  0.73  1.0
  H  H26  1  0.96  0.86  0.15  1.0
  H  H27  1  0.19  0.65  0.4  1.0
  H  H28  1  0.15  0.45  0.28  1.0
  H  H29  1  0.0  0.06  0.28  1.0

data_LiBeH3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.05
_cell_length_b   6.17
_cell_length_c   6.81
_cell_angle_alpha   104.0
_cell_angle_beta   97.22
_cell_angle_gamma   90.38
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiBeH3
_chemical_formula_sum   'Li6 Be6 H18'
_cell_volume   244.77
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Li  Li0  2  0.05  0.63  0.25  1.0
  Li  Li1  2  0.18  0.7  0.67  1.0
  Li  Li2  2  0.24  0.72  0.79  1.0
  Be  Be3  2  0.01  0.97  0.2  1.0
  Be  Be4  2  0.02  0.5  0.85  1.0
  Be  Be5  2  0.43  0.27  0.56  1.0
  H  H6  2  0.08  0.19  1.0  1.0
  H  H7  2  0.1  0.25  0.07  1.0
  H  H8  2  0.12  0.39  0.13  1.0
  H  H9  2  0.14  0.73  0.54  1.0
  H  H10  2  0.2  0.32  0.77  1.0
  H  H11  2  0.25  0.42  0.43  1.0
  H  H12  2  0.25  0.14  0.46  1.0
  H  H13  2  0.34  0.19  0.87  1.0
  H  H14  2  0.44  0.36  0.49  1.0

Li Li Li Li Li Li Be Be Be Be Be Be H H H H H H H H H H H H H H H H H H