#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007413.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_9007413
loop_
_publ_author_name
'Kunz M'
'Lager G A'
'Burgi H B'
'Fernandez-Diaz M T'
_publ_section_title
;
 High-temperature single-crystal neutron diffraction
 study of natural chondrodite
 Locality: Tilly Foster Mine, Brewster, New York
 Sample: T = 900 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              17
_journal_page_last               27
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'F1.14 Fe0.12 H0.86 Mg4.88 O8.86 Si2'
_chemical_name_mineral           Chondrodite
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                109.048
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7501
_cell_length_b                   10.3297
_cell_length_c                   7.91912
_cell_volume                     367.293
_diffrn_ambient_temperature      900
_[local]_cod_chemical_formula_sum_orig 'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,z
1/2+x,1/2-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
Mg1 0.50000 0.00000 0.50000 0.88000 0.01440
Fe1 0.50000 0.00000 0.50000 0.12000 0.01440
Mg2 0.01060 0.17278 0.30770 1.00000 0.01280
Mg3 0.49100 0.88556 0.07850 1.00000 0.01370
Si 0.07660 0.14445 0.70390 1.00000 0.00870
O1 0.78000 0.00004 0.29439 1.00000 0.01280
O2 0.72590 0.24156 0.12591 1.00000 0.01350
O3 0.22330 0.16916 0.52968 1.00000 0.01300
O4 0.26260 0.85449 0.29471 1.00000 0.01280
O-h5 0.24700 0.05290 0.09210 0.43000 0.01720
H 0.09240 0.01460 0.02150 0.43000 0.04100
F 0.26930 0.05890 0.10430 0.57000 0.01720
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
Mg1 0.01050 0.01610 0.01410 0.00200 0.00230 0.00160
Fe1 0.01050 0.01610 0.01410 0.00200 0.00230 0.00160
Mg2 0.01220 0.01270 0.01440 0.00070 -0.00040 0.00550
Mg3 0.01300 0.01510 0.01340 -0.00030 -0.00150 0.00520
Si 0.00500 0.01040 0.01050 -0.00020 -0.00020 0.00310
O1 0.01150 0.01090 0.01690 0.00060 0.00070 0.00570
O2 0.01110 0.01330 0.01270 -0.00040 0.00100 -0.00060
O3 0.01060 0.01830 0.01180 -0.00050 0.00050 0.00740
O4 0.00590 0.01700 0.01540 -0.00010 0.00040 0.00500
Oh5 0.01550 0.01720 0.01880 0.00100 0.00310 0.00560
H 0.02900 0.04400 0.04200 -0.00600 -0.00700 0.00400
F 0.01550 0.01720 0.01880 0.00100 0.00310 0.00560
_cod_database_code 9007413