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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/9/00/25/9002574.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_9002574
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 = 295 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              981
_journal_page_last               989
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'F1.08 H0.8 Mg8.792 O16.88 Si4 Ti0.208'
_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                100.909
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7404
_cell_length_b                   10.2380
_cell_length_c                   13.651
_cell_formula_units_Z            2
_cell_volume                     650.541
_database_code_amcsd             0002663
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    3.203
_cod_original_formula_sum        'Mg8.792 Ti.208 Si4 O16.88 H.8 F1.08'
_cod_database_code               9002574
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 0.00590
Mg(1)n 0.49730 0.94630 0.27416 1.00000 0.00590
Mg(2)5 0.01090 0.14010 0.16985 1.00000 0.00610
Mg(2)6 0.50850 0.25020 0.38824 1.00000 0.00580
Mg(3) 0.49210 0.87640 0.04340 0.89600 0.00480
Ti(3) 0.49210 0.87640 0.04340 0.10400 0.00480
Si1 0.07300 0.06640 0.38960 1.00000 0.00420
Si2 0.07640 0.17690 0.83520 1.00000 0.00380
O1,1 0.73310 0.06430 0.38799 1.00000 0.00540
O1,2 0.27850 0.41952 0.38773 1.00000 0.00560
O1,3 0.22270 0.11220 0.29331 1.00000 0.00580
O1,4 0.22170 0.15860 0.48644 1.00000 0.00580
O2,1 0.23580 0.32290 0.16276 1.00000 0.00540
O2,2 0.77780 0.96863 0.16281 1.00000 0.00610
O2,3 0.72440 0.27970 0.26225 1.00000 0.00600
O2,4 0.72740 0.22740 0.06980 1.00000 0.00610
O(H) 0.26160 0.04580 0.05494 0.44000 0.00820
H 0.08800 0.01200 0.01160 0.40000 0.02090
F 0.26160 0.04580 0.05495 0.54000 0.00820
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002663
