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 [6.2284]
_cell_length_b [7.2865]
_cell_length_c [7.2991]
_cell_angle_alpha [63.5007]
_cell_angle_beta [64.8529]
_cell_angle_gamma [64.8899]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLaF4]
_chemical_formula_sum '[Na3 La3 F12]'
_cell_volume [256.8416]
_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  0.4432  0.8927  1.0
  Na  Na1  1  0.6625  0.0067  0.6802  1.0
  Na  Na2  1  0.6668  0.4824  0.1663  1.0
  La  La3  1  0.0036  0.0061  0.9895  1.0
  La  La4  1  0.3368  0.9315  0.3981  1.0
  La  La5  1  0.9968  0.5068  0.4986  1.0
  F  F6  1  0.0358  0.2882  0.3096  1.0
  F  F7  1  0.0454  0.8297  0.7597  1.0
  F  F8  1  0.2582  0.6305  0.1222  1.0
  F  F9  1  0.2806  0.1383  0.6167  1.0
  F  F10  1  0.3654  0.5526  0.4908  1.0
  F  F11  1  0.3694  0.0127  0.0222  1.0
  F  F12  1  0.5905  0.7189  0.6503  1.0
  F  F13  1  0.5961  0.1749  0.1870  1.0
  F  F14  1  0.7522  0.2513  0.7377  1.0
  F  F15  1  0.7552  0.7403  0.2233  1.0
  F  F16  1  0.9731  0.8972  0.3769  1.0
  F  F17  1  0.9814  0.3886  0.8782  1.0
]