#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Chondrodite'
loop_
_publ_author_name
'Kunz M'
'Lager G A'
'Burgi H B'
'Fernandez-Diaz M T'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 33
_journal_year 2006
_journal_page_first 17
_journal_page_last 27
_publ_section_title
;
 High-temperature single-crystal neutron diffraction
 study of natural chondrodite
 Locality: Tilly Foster Mine, Brewster, New York
 Sample: T = 900 K
;
_chemical_formula_sum 'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
_cell_length_a 4.7501
_cell_length_b 10.3297
_cell_length_c 7.91912
_cell_angle_alpha 109.048
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 367.293
_symmetry_space_group_name_H-M 'P 21/b 1 1'
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_Uiso_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