data_global
_amcsd_formula_title 'K2NaAl3F12'
loop_
_publ_author_name
'Le Bail A'
'Gao Y'
'Fourquet J'
'Jacoboni C'
_journal_name_full 'Materials Research Bulletin'
_journal_volume 25 
_journal_year 1990
_journal_page_first 831
_journal_page_last 839
_publ_section_title
;
 Structure determination of A2NaAl3F12 (A=K,Na)
 _cod_database_code 1000147
;
_database_code_amcsd 0014347
_chemical_formula_sum 'K2 Na Al3 F12'
_cell_length_a 11.882
_cell_length_b 6.983
_cell_length_c 6.942
_cell_angle_alpha 90
_cell_angle_beta 125.59
_cell_angle_gamma 90
_cell_volume 468.398
_exptl_crystal_density_diffrn      2.908
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1   0.89370   0.25000   0.90710
K2   0.35810   0.75000   0.89230
Na   0.24070   0.25000   0.03120
Al1   0.50000   0.50000   0.50000
Al2   0.00000   0.00000   0.50000
Al3   0.28110   0.25000   0.58910
F1   0.49840   0.25000   0.41890
F2   0.37880   0.25000   0.89850
F3   0.05820   0.75000   0.58430
F4   0.82150   0.75000   0.71740
F5   0.65100   0.04050   0.78490
F6   0.39460   0.06260   0.60680
F7   0.94900   0.95650   0.21120
F8   0.82600   0.56080   0.40810
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.02220 0.02540 0.02290 0.00000 0.00000 0.01470
K2 0.01550 0.03590 0.02010 0.00000 0.00000 0.00810
Na 0.01440 0.01370 0.01270 0.00000 0.00000 0.00820
Al1 0.00780 0.00540 0.00890 -0.00040 0.00530 0.00030
Al2 0.00730 0.00580 0.00850 -0.00020 0.00480 0.00010
Al3 0.00750 0.00790 0.00960 0.00000 0.00000 0.00620
F1 0.01560 0.00620 0.01360 0.00000 0.00000 0.00940
F2 0.01250 0.02700 0.00920 0.00000 0.00000 0.00560
F3 0.01150 0.00550 0.01450 0.00000 0.00000 0.00620
F4 0.01370 0.02350 0.00900 0.00000 0.00000 0.00600
F5 0.01200 0.01270 0.01150 -0.00050 0.00400 -0.00070
F6 0.01540 0.01110 0.01990 0.00430 0.01410 0.00220
F7 0.01870 0.01250 0.01040 -0.00160 0.00880 -0.00210
F8 0.00950 0.01200 0.02050 0.00090 0.00900 -0.00290