data_[Li1Ta1Be2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.6976]
_cell_length_b [2.6976]
_cell_length_c [6.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiTaBe2]
_chemical_formula_sum '[Li1 Ta1 Be2]'
_cell_volume [50.4527]
_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
[
  Li  Li0  1  0.0000  0.0000  0.4516  1
  Ta  Ta1  1  0.5000  0.5000  0.7946  1
  Be  Be2  1  0.0000  0.0000  0.0510  1
  Be  Be3  1  0.5000  0.5000  0.2028  1
]