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 [P1]
_cell_length_a [6.0709]
_cell_length_b [7.0296]
_cell_length_c [7.0351]
_cell_angle_alpha [61.3052]
_cell_angle_beta [64.5308]
_cell_angle_gamma [64.4596]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaYF4]
_chemical_formula_sum '[Na3 Y3 F12]'
_cell_volume [227.9969]
_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  0.3303  0.9241  0.4104  1.0
  Na  Na1  1  0.6639  0.9761  0.6760  1.0
  Na  Na2  1  0.6652  0.4969  0.1866  1.0
  Y  Y3  1  0.0024  0.4972  0.5005  1.0
  Y  Y4  1  0.3355  0.4190  0.9114  1.0
  Y  Y5  1  0.9978  0.9971  0.0051  1.0
  F  F6  1  0.0455  0.7753  0.8214  1.0
  F  F7  1  0.0549  0.3209  0.2721  1.0
  F  F8  1  0.2505  0.1261  0.6345  1.0
  F  F9  1  0.2767  0.6298  0.1268  1.0
  F  F10  1  0.3560  0.0452  0.0051  1.0
  F  F11  1  0.3585  0.5049  0.5399  1.0
  F  F12  1  0.5956  0.2039  0.1531  1.0
  F  F13  1  0.5966  0.6562  0.6980  1.0
  F  F14  1  0.7550  0.2337  0.7337  1.0
  F  F15  1  0.7602  0.7409  0.2461  1.0
  F  F16  1  0.9770  0.8782  0.3834  1.0
  F  F17  1  0.9784  0.3855  0.8848  1.0
]