data_[La2Ta4Ti4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.3412]
_cell_length_b [8.3412]
_cell_length_c [3.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [La(TaTi)2]
_chemical_formula_sum '[La2 Ta4 Ti4]'
_cell_volume [213.1022]
_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  La0  2  0.0000  0.0000  0.0000  1
  Ta  Ta1  4  0.1349  0.6349  0.5000  1
  Ti  Ti2  4  0.1433  0.3567  0.0000  1
]