data_[Na3La3F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  La  1.1000  1.9500  1.1720
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2377]
_cell_length_b [7.2982]
_cell_length_c [7.3101]
_cell_angle_alpha [63.5346]
_cell_angle_beta [64.8508]
_cell_angle_gamma [64.9328]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLaF4]
_chemical_formula_sum '[Na3 La3 F12]'
_cell_volume [258.1547]
_cell_formula_units_Z [3]
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
[
  Na  Na0  1  0.3301  0.4433  0.8924  1
  Na  Na1  1  0.6625  0.0066  0.6802  1
  Na  Na2  1  0.6669  0.4823  0.1663  1
  La  La3  1  0.0033  0.0062  0.9897  1
  La  La4  1  0.3374  0.9308  0.3986  1
  La  La5  1  0.9967  0.5074  0.4993  1
  F  F6  1  0.0356  0.2885  0.3096  1
  F  F7  1  0.0453  0.8299  0.7597  1
  F  F8  1  0.2582  0.6303  0.1222  1
  F  F9  1  0.2805  0.1383  0.6167  1
  F  F10  1  0.3653  0.5527  0.4907  1
  F  F11  1  0.3694  0.0125  0.0222  1
  F  F12  1  0.5906  0.7188  0.6501  1
  F  F13  1  0.5961  0.1749  0.1868  1
  F  F14  1  0.7523  0.2513  0.7375  1
  F  F15  1  0.7554  0.7402  0.2232  1
  F  F16  1  0.9733  0.8973  0.3767  1
  F  F17  1  0.9813  0.3885  0.8781  1
]