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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002576.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_9002576
loop_
_publ_author_name
'Friedrich, A.'
'Lager, G. A.'
'Kunz, M.'
'Chakoumakos, B. C.'
'Smyth, J. R.'
'Schultz, A. J.'
_publ_section_title
;
 Temperature-dependent single-crystal neutron diffraction study of natural
 chondrodite and clinohumite
 Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 20 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              981
_journal_page_last               989
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'F0.98 H0.84 Mg8.784 O17.04 Si4 Ti0.216'
_chemical_name_mineral           Clinohumite
_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                100.904
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7362
_cell_length_b                   10.226
_cell_length_c                   13.635
_cell_formula_units_Z            2
_cell_volume                     648.453
_database_code_amcsd             0002665
_diffrn_ambient_temperature      20
_exptl_crystal_density_diffrn    3.218
_cod_original_formula_sum        'Mg8.784 Ti.216 Si4 O17.04 H.84 F.98'
_cod_database_code               9002576
loop_
_space_group_symop_operation_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
Mg(1)c 0.50000 0.00000 0.50000 1.00000 0.00310
Mg(1)n 0.49740 0.94630 0.27424 1.00000 0.00320
Mg(2)5 0.01080 0.14030 0.16970 1.00000 0.00350
Mg(2)6 0.50860 0.24950 0.38812 1.00000 0.00330
Mg(3) 0.49250 0.87640 0.04360 0.89200 0.00200
Ti(3) 0.49250 0.87640 0.04360 0.10800 0.00200
Si1 0.07350 0.06630 0.38920 1.00000 0.00220
Si2 0.07560 0.17660 0.83500 1.00000 0.00230
O1,1 0.73290 0.06420 0.38787 1.00000 0.00310
O1,2 0.27850 0.41930 0.38777 1.00000 0.00350
O1,3 0.22350 0.11210 0.29319 1.00000 0.00340
O1,4 0.22270 0.15860 0.48637 1.00000 0.00370
O2,1 0.23570 0.32290 0.16281 1.00000 0.00320
O2,2 0.77770 0.96880 0.16277 1.00000 0.00330
O2,3 0.72490 0.27960 0.26237 1.00000 0.00330
O2,4 0.72790 0.22710 0.06967 1.00000 0.00340
O(H) 0.26130 0.04610 0.05508 0.52000 0.00600
H 0.08800 0.01180 0.01220 0.42000 0.02050
F 0.26130 0.04610 0.05508 0.49000 0.00600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002665
