#------------------------------------------------------------------------------
#$Date: 2010-04-10 19:37:29 +0100 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000293.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_9000293
loop_
_publ_author_name
'Robinson, K.'
'Gibbs, G. V.'
'Ribbe, P. H.'
_publ_section_title
;
 The crystal structures of the humite minerals. IV. Clinohumite and
 titanoclinohumite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              43
_journal_page_last               49
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Fe1.09 H2 Mg7.44 O18 Si4 Ti0.47'
_chemical_name_mineral           Hydroxylclinohumite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                101.00
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7451
_cell_length_b                   10.288
_cell_length_c                   13.709
_cell_volume                     656.944
_exptl_crystal_density_diffrn    3.370
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_302'
_[local]_cod_chemical_formula_sum_orig '(Mg7.44 Fe1.09 Ti.47) Si4 O18 H2'
_cod_original_cell_volume        656.945
_cod_database_code               9000293
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
Mg1c 0.50000 0.00000 0.50000 0.86000 0.00633
Fe1c 0.50000 0.00000 0.50000 0.09000 0.00633
Ti1c 0.50000 0.00000 0.50000 0.05000 0.00633
Mg1n 0.49670 0.94610 0.27440 0.84000 0.00595
Fe1n 0.49670 0.94610 0.27440 0.10000 0.00595
Ti1n 0.49670 0.94610 0.27440 0.06000 0.00595
Mg25 0.01430 0.14030 0.16990 0.85000 0.00621
Fe25 0.01430 0.14030 0.16990 0.10000 0.00621
Ti25 0.01430 0.14030 0.16990 0.05000 0.00621
Mg26 0.51060 0.25080 0.38780 0.85000 0.00570
Fe26 0.51060 0.25080 0.38780 0.10000 0.00570
Ti26 0.51060 0.25080 0.38780 0.05000 0.00570
Mg3 0.49560 0.88370 0.04090 0.75000 0.00659
Fe3 0.49560 0.88370 0.04090 0.20000 0.00659
Ti3 0.49560 0.88370 0.04090 0.05000 0.00659
Si1 0.07270 0.06670 0.39000 1.00000 0.00329
Si2 0.07620 0.17640 0.83510 1.00000 0.00317
O11 0.73150 0.06500 0.38760 1.00000 0.00912
O12 0.28110 0.42070 0.38700 1.00000 0.00608
O13 0.22100 0.11300 0.29360 1.00000 0.00608
O14 0.21880 0.15940 0.48590 1.00000 0.00785
O21 0.23590 0.32300 0.16290 1.00000 0.00583
O22 0.77850 0.96800 0.16300 1.00000 0.00849
O23 0.72360 0.27930 0.26100 1.00000 0.00735
O34 0.72470 0.22940 0.06790 1.00000 0.00823
O-H 0.25650 0.04390 0.05400 1.00000 0.00811