data_[La4Ta12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5144]
_cell_length_b [10.4798]
_cell_length_c [5.9872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTa3]
_chemical_formula_sum '[La4 Ta12]'
_cell_volume [345.9983]
_cell_formula_units_Z [4]
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  4  0.0189  0.2500  0.3420  1
  Ta  Ta1  8  0.2138  0.0219  0.8663  1
  Ta  Ta2  4  0.0597  0.7500  0.1719  1
]