data_[Na1Ca1La1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [6.1683]
_cell_length_b [6.1683]
_cell_length_c [3.7878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NaCaLaF6]
_chemical_formula_sum '[Na1 Ca1 La1 F6]'
_cell_volume [124.8097]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.9960  1.0
  Ca  Ca1  1  0.3333  0.6667  0.7430  1.0
  La  La2  1  0.6667  0.3333  0.2577  1.0
  F  F3  3  0.0830  0.3874  0.2461  1.0
  F  F4  3  0.3889  0.3080  0.7550  1.0
]