data_[La1Mg2Be1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2722]
_cell_length_b [3.2722]
_cell_length_c [8.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LaMg2Be]
_chemical_formula_sum '[La1 Mg2 Be1]'
_cell_volume [89.9460]
_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
[
  La  La0  1  0.5000  0.5000  0.7081  1
  Mg  Mg1  1  0.0000  0.0000  0.0347  1
  Mg  Mg2  1  0.5000  0.5000  0.2935  1
  Be  Be3  1  0.0000  0.0000  0.4636  1
]