data_[Na3Y3F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Y  1.2200  1.8000  1.0400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [6.0900]
_cell_length_b [6.0900]
_cell_length_c [7.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [NaYF4]
_chemical_formula_sum '[Na3 Y3 F12]'
_cell_volume [227.7313]
_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  2  0.0000  0.0000  0.2793  1.0
  Na  Na1  1  0.3333  0.6667  0.5000  1.0
  Y  Y2  2  0.6667  0.3333  0.2539  1.0
  Y  Y3  1  0.3333  0.6667  0.0000  1.0
  F  F4  6  0.0735  0.3991  0.2353  1.0
  F  F5  3  0.3849  0.2754  0.5000  1.0
  F  F6  3  0.3921  0.3036  0.0000  1.0
]