data_[La6Be6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1514]
_cell_length_b [3.7340]
_cell_length_c [6.7032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaBe]
_chemical_formula_sum '[La6 Be6]'
_cell_volume [276.5325]
_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
[
  La  La0  2  0.1676  0.5000  0.2976  1
  La  La1  2  0.2284  0.5000  0.8538  1
  La  La2  2  0.4485  0.5000  0.5404  1
  Be  Be3  2  0.3809  0.0000  0.1660  1
  Be  Be4  2  0.4637  0.0000  0.9115  1
  Be  Be5  2  0.4776  0.5000  0.0640  1
]