data_global
_chemical_name_mineral 'Nanlingite'
loop_
_publ_author_name
'Yang Z'
'Giester G'
'Ding K'
'Tillmanns E'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 23 
_journal_year 2011
_journal_page_first 63
_journal_page_last 71
_publ_section_title
;
 Crystal structure of nanlingite - the first mineral with a [Fe(AsO3)6] configuration
;
_database_code_amcsd 0018326
_chemical_compound_source 'Nanling area, Hunan Province, China'
_chemical_formula_sum 'As8 Fe2.032 Mg10.968 Ca4.362 Na1.218 Li1.42 O24 F14'
_cell_length_a 10.2114
_cell_length_b 10.2114
_cell_length_c 25.689
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2319.789
_exptl_crystal_density_diffrn      3.956
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As(1)   0.00000   0.00000   0.34099   1.00000   0.00569
As(2)   0.21881   0.78119   0.11667   1.00000   0.00582
Fe   0.00000   0.00000   0.50000   1.00000   0.00564
Mg(1)   0.90403   0.45201   0.10159   0.84600   0.00886
Fe(1)   0.90403   0.45201   0.10159   0.15400   0.00886
Mg(2)   0.65072   0.00000   0.00000   0.98200   0.00770
Fe(2)   0.65072   0.00000   0.00000   0.01800   0.00770
Ca   0.88623   0.11377   0.11426   0.72700   0.01874
Na   0.88623   0.11377   0.11426   0.05000   0.01874
Li   0.87550   0.12450   0.09280   0.22300   0.01874
Na   0.00000   0.00000   0.00000   0.91800   0.01520
Li   0.00000   0.00000   0.00000   0.08200   0.01520
O(1)   0.42367   0.84734  -0.02334   1.00000   0.00741
O(2)   0.67253   0.06133  -0.07812   1.00000   0.00957
O(3)   0.86125   0.13875  -0.15542   1.00000   0.01350
F(1)   0.00000   0.00000   0.08423   1.00000   0.03300
F(2)   0.23719   0.76281  -0.11937   1.00000   0.01940
F(3)   0.27621   0.13811   0.02104   1.00000   0.01185
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
As(1) 0.00569 0.00569 0.00569 0.00284 0.00000 0.00000
As(2) 0.00574 0.00574 0.00532 0.00238 -0.00030 0.00030
Fe 0.00599 0.00599 0.00495 0.00300 0.00000 0.00000
Mg(1) 0.00960 0.00950 0.00750 0.00481 -0.00240 -0.00120
Fe(1) 0.00960 0.00950 0.00750 0.00481 -0.00240 -0.00120
Mg(2) 0.00790 0.00680 0.00810 0.00338 0.00012 0.00025
Fe(2) 0.00790 0.00680 0.00810 0.00338 0.00012 0.00025
Ca 0.01744 0.01744 0.02210 0.00928 -0.00310 0.00310
Na 0.01744 0.01744 0.02210 0.00928 -0.00310 0.00310
Li 0.01744 0.01744 0.02210 0.00928 -0.00310 0.00310
Na 0.01840 0.01840 0.00870 0.00920 0.00000 0.00000
Li 0.01840 0.01840 0.00870 0.00920 0.00000 0.00000
O(1) 0.00800 0.00620 0.00740 0.00310 0.00036 0.00070
O(2) 0.00960 0.00860 0.00770 0.00250 0.00070 0.00290
O(3) 0.01640 0.01640 0.00950 0.00950 0.00300 -0.00300
F(1) 0.03820 0.03820 0.02260 0.01910 0.00000 0.00000
F(2) 0.01420 0.01420 0.01930 -0.00070 0.00290 -0.00290
F(3) 0.01550 0.00930 0.01280 0.00770 0.00040 0.00020