#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000219
loop_
_publ_author_name
'Cannillo E'
'Mazzi F'
'Fang J H'
'Robinson P D'
'Ohya Y'
_publ_section_title
;
 The crystal structure of aenigmatite
 sample FRO
;
_journal_name_full               'American Mineralogist'
_journal_page_first              427
_journal_page_last               446
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe5.16 Na2 O20 Si5.74 Ti1.1'
_[local]_cod_chemical_formula_sum_orig 'Fe5.16 Ti1.1 Na2 Si5.74 O20'
_chemical_name_mineral           Aenigmatite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.93
_cell_angle_beta                 96.87
_cell_angle_gamma                125.32
_cell_length_a                   10.406
_cell_length_b                   10.813
_cell_length_c                   8.926
_cell_volume                     744.464
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Fe1 0.00000 0.00000 0.50000 0.89000 ?
Ti1 0.00000 0.00000 0.50000 0.11000 ?
Fe2 0.00000 0.50000 0.00000 0.87000 ?
Ti2 0.00000 0.50000 0.00000 0.13000 ?
Fe3 0.32140 0.85280 0.17790 0.95000 ?
Ti3 0.32140 0.85280 0.17790 0.05000 ?
Fe4 0.76550 0.81990 0.15110 0.76000 ?
Ti4 0.76550 0.81990 0.15110 0.24000 ?
Fe5 0.09610 0.93920 0.05300 0.90000 ?
Ti5 0.09610 0.93920 0.05300 0.10000 ?
Fe6 0.59590 0.94320 0.06610 1.00000 ?
Ti7 0.99700 0.74340 0.25770 0.59000 ?
Fe7 0.99700 0.74340 0.25770 0.41000 ?
Na1 0.20890 0.62980 0.38930 1.00000 ?
Na2 0.66070 0.61170 0.37410 1.00000 ?
Si1 0.47680 0.23450 0.33130 1.00000 ?
Si2 0.98640 0.23630 0.34660 1.00000 ?
Si3 0.79210 0.34350 0.24160 0.90000 ?
Fe3 0.79210 0.34350 0.24160 0.10000 ?
Si4 0.27720 0.33820 0.22520 0.95000 ?
Fe4 0.27720 0.33820 0.22520 0.05000 ?
Si5 0.64870 0.94480 0.44470 0.94000 ?
Fe5 0.64870 0.94480 0.44470 0.06000 ?
Si6 0.35280 0.55880 0.05010 0.95000 ?
Fe6 0.35280 0.55880 0.05010 0.05000 ?
O1 0.35420 0.06410 0.16210 1.00000 0.00811
O2 0.86110 0.06660 0.18070 1.00000 0.00545
O3 0.55400 0.95340 0.29580 1.00000 0.00950
O4 0.01510 0.92580 0.26700 1.00000 0.01051
O5 0.23530 0.87470 0.39330 1.00000 0.00823
O6 0.75410 0.88430 0.39020 1.00000 0.00798
O7 0.49290 0.19480 0.49730 1.00000 0.00950
O8 0.95750 0.77550 0.48710 1.00000 0.00735
O9 0.89960 0.32300 0.37350 1.00000 0.00963
O10 0.40340 0.33640 0.35290 1.00000 0.01178
O11 0.66530 0.17440 0.07090 1.00000 0.00722
O12 0.15700 0.16880 0.06120 1.00000 0.00722
O13 0.52330 0.71080 0.03930 1.00000 0.00709
O14 0.06730 0.73400 0.07570 1.00000 0.00469
O15 0.24170 0.60600 0.11200 1.00000 0.01127
O16 0.75100 0.60180 0.12750 1.00000 0.00811
O17 0.40020 0.50150 0.18830 1.00000 0.00659
O18 0.93630 0.51470 0.22640 1.00000 0.01381
O19 0.16480 0.36490 0.31830 1.00000 0.00785
O20 0.67310 0.36260 0.33660 1.00000 0.01254
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
Fe1 0.00581 0.00957 0.01332 0.00424 0.00426 0.00564
Ti1 0.00581 0.00957 0.01332 0.00424 0.00426 0.00564
Fe2 0.00549 0.00792 0.01466 0.00359 0.00557 0.00597
Ti2 0.00549 0.00792 0.01466 0.00359 0.00557 0.00597
Fe3 0.00775 0.00991 0.01566 0.00424 0.00426 0.00564
Ti3 0.00775 0.00991 0.01566 0.00424 0.00426 0.00564
Fe4 0.00936 0.01057 0.01566 0.00555 0.00590 0.00663
Ti4 0.00936 0.01057 0.01566 0.00555 0.00590 0.00663
Fe5 0.01130 0.01123 0.01765 0.00620 0.00689 0.00929
Ti5 0.01130 0.01123 0.01765 0.00620 0.00689 0.00929
Fe6 0.00969 0.01123 0.01466 0.00555 0.00623 0.00730
Ti7 0.00710 0.00792 0.01266 0.00392 0.00590 0.00597
Fe7 0.00710 0.00792 0.01266 0.00392 0.00590 0.00597
Na1 0.00710 0.00825 0.01199 0.00718 0.00557 0.00464
Na2 0.00484 0.01090 0.01999 0.00229 0.00394 0.00796
Si1 0.00323 0.00363 0.00700 0.00098 0.00262 0.00232
Si2 0.00258 0.00231 0.01033 0.00131 0.00361 0.00365
Si3 0.00355 0.00330 0.00766 0.00131 0.00262 0.00332
Fe3 0.00355 0.00330 0.00766 0.00131 0.00262 0.00332
Si4 0.00549 0.00594 0.01033 0.00261 0.00295 0.00398
Fe4 0.00549 0.00594 0.01033 0.00261 0.00295 0.00398
Si5 0.00613 0.00792 0.00799 0.00522 0.00492 0.00497
Fe5 0.00613 0.00792 0.00799 0.00522 0.00492 0.00497
Si6 0.00743 0.00462 0.01066 0.00424 0.00623 0.00497
Fe6 0.00743 0.00462 0.01066 0.00424 0.00623 0.00497
_cod_database_code 9000219