data_[Li2Ta2Be2]
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 [2.7953]
_cell_length_b [2.7953]
_cell_length_c [11.2810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiTaBe]
_chemical_formula_sum '[Li2 Ta2 Be2]'
_cell_volume [88.1457]
_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
[
  Li  Li0  1  0.0000  0.0000  0.7873  1
  Li  Li1  1  0.5000  0.5000  0.9897  1
  Ta  Ta2  1  0.0000  0.0000  0.2007  1
  Ta  Ta3  1  0.0000  0.0000  0.5005  1
  Be  Be4  1  0.5000  0.5000  0.3466  1
  Be  Be5  1  0.5000  0.5000  0.6493  1
]