#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015461.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015461
loop_
_publ_author_name
'Yang, Z.'
'Giester, G.'
'Ding, K.'
'Tillmanns, E.'
_publ_section_title
;
 Crystal structure of nanlingite - the first mineral with a [Fe(AsO3)6] configuration
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               71
_journal_paper_doi               10.1127/0935-1221/2011/0023-2075
_journal_volume                  23
_journal_year                    2011
_chemical_compound_source        'Nanling area, Hunan Province, China'
_chemical_formula_sum
'As8 Ca4.362 F14 Fe2.032 Li1.42 Mg10.968 Na1.218 O24'
_chemical_name_mineral           Nanlingite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2114
_cell_length_b                   10.2114
_cell_length_c                   25.689
_cell_volume                     2319.789
_database_code_amcsd             0018326
_exptl_crystal_density_diffrn    3.956
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'As8 Fe2.032 Mg10.968 Ca4.362 Na1.218 Li1.42 O24 F14'
_cod_database_code               9015461
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_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
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018326