#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004072.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_9004072
loop_
_publ_author_name
'Kocman V'
'Rucklidge J C'
_publ_section_title
;
 The crystal structure of a titaniferous clinohumite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              39
_journal_page_last               45
_journal_volume                  12
_journal_year                    1973
_chemical_formula_sum            'Mg7.23 Fe1.51 Ti.26 Si4 O17.6 F.4 H2'
_chemical_name_mineral           Hydroxylclinohumite
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                100.90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.753
_cell_length_b                   10.269
_cell_length_c                   13.724
_cell_volume                     657.764
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
MgM1A 0.50000 0.00000 0.50000 0.80600
FeM1A 0.50000 0.00000 0.50000 0.19400
MgM1B 0.00294 0.44596 0.27424 0.80300
FeM1B 0.00294 0.44596 0.27424 0.19700
MgM25 0.01258 0.13989 0.16997 0.84000
FeM25 0.01258 0.13989 0.16997 0.16000
MgM26 0.98872 0.75089 0.38792 0.75900
FeM26 0.98872 0.75089 0.38792 0.24100
MgM3 0.00599 0.38156 0.04182 0.81000
TiM3 0.00599 0.38156 0.04182 0.13000
FeM3 0.00599 0.38156 0.04182 0.06000
Si1 0.42699 0.56673 0.38952 1.00000
Si2 0.57563 0.32317 0.16460 1.00000
O11 0.76733 0.56471 0.38786 1.00000
O12 0.28089 0.42086 0.38774 1.00000
O13 0.27872 0.61312 0.29395 1.00000
O14 0.27941 0.65899 0.48633 1.00000
O21 0.23539 0.32279 0.16273 1.00000
O22 0.72116 0.46805 0.16273 1.00000
O23 0.72219 0.27913 0.26181 1.00000
O24 0.72579 0.22776 0.06969 1.00000
O-H 0.24213 0.54469 0.05394 0.54000
O 0.24213 0.54469 0.05394 0.26000
F 0.24213 0.54469 0.05394 0.20000
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
MgM1A 0.00449 0.00984 0.00469 0.00000 0.00000 0.00303
FeM1A 0.00449 0.00984 0.00469 0.00000 0.00000 0.00303
MgM1B 0.00520 0.00840 0.00377 -0.00022 -0.00039 0.00103
FeM1B 0.00520 0.00840 0.00377 -0.00022 -0.00039 0.00103
MgM25 0.00583 0.00695 0.00515 0.00022 -0.00010 0.00227
FeM25 0.00583 0.00695 0.00515 0.00022 -0.00010 0.00227
MgM26 0.00647 0.00695 0.00497 0.00022 0.00019 0.00200
FeM26 0.00647 0.00695 0.00497 0.00022 0.00019 0.00200
MgM3 0.00409 0.01035 0.00313 -0.00155 0.00091 -0.00076
TiM3 0.00409 0.01035 0.00313 -0.00155 0.00091 -0.00076
FeM3 0.00409 0.01035 0.00313 -0.00155 0.00091 -0.00076
Si1 0.00182 0.00531 0.00202 0.00010 -0.00016 0.00151
Si2 0.00200 0.00489 0.00202 0.00015 0.00023 0.00131
O11 0.00493 0.00943 0.00534 -0.00007 -0.00075 0.00227
O12 0.00690 0.00546 0.00736 -0.00058 -0.00097 0.00165
O13 0.00593 0.01102 0.00616 -0.00039 -0.00026 0.00372
O14 0.00556 0.00814 0.00736 0.00095 0.00055 0.00007
O21 0.00470 0.00917 0.00653 -0.00024 -0.00010 0.00344
O22 0.00775 0.00840 0.00616 -0.00083 -0.00084 0.00234
O23 0.00672 0.01133 0.00580 0.00075 0.00065 0.00406
O24 0.00745 0.00922 0.00672 -0.00034 0.00133 0.00021
OH 0.00613 0.01066 0.00708 -0.00061 -0.00295 0.00014
O 0.00613 0.01066 0.00708 -0.00061 -0.00295 0.00014
F 0.00613 0.01066 0.00708 -0.00061 -0.00295 0.00014