data_LaBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe3
_chemical_formula_sum   'La2 Be6'
_cell_volume   130.55
_cell_formula_units_Z   2
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
  La  La6  1  0.24  0.87  0.7  1.0
  La  La7  1  0.0  0.74  0.9  1.0
  Be  Be0  1  0.4  0.62  0.9  1.0
  Be  Be1  1  0.08  0.62  0.9  1.0
  Be  Be2  1  0.24  0.37  0.9  1.0
  Be  Be3  1  0.84  0.99  0.7  1.0
  Be  Be4  1  0.16  0.99  0.7  1.0
  Be  Be5  1  0.0  0.24  0.7  1.0

data_LaBe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.6
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaBe3
_chemical_formula_sum   'La2 Be6'
_cell_volume   130.55
_cell_formula_units_Z   2
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
  La  La0  2  0.4  0.12  0.57  1.0
  Be  Be1  2  0.4  0.04  0.68  1.0
  Be  Be2  2  0.4  0.72  0.68  1.0
  Be  Be3  2  0.4  0.88  0.94  1.0

La La Be Be Be Be Be Be