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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/9/00/25/9002572.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_9002572
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 Val Malenco, Italy at T = 100 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              981
_journal_page_last               989
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Fe0.91 H0.96 Mg7.65 O18 Si4 Ti0.454'
_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                101.004
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7282
_cell_length_b                   10.273
_cell_length_c                   13.702
_cell_formula_units_Z            2
_cell_volume                     653.308
_database_code_amcsd             0002661
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    3.354
_cod_original_formula_sum        'Mg7.65 Fe.91 Ti.454 Si4 O18 H.96'
_cod_database_code               9002572
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 0.91000 0.00470
Fe(1)c 0.50000 0.00000 0.50000 0.09000 0.00470
Mg(1)n 0.49610 0.94580 0.27470 0.89000 0.00530
Fe(1)n 0.49610 0.94580 0.27470 0.11000 0.00530
Mg(2)5 0.01390 0.14000 0.16990 0.92000 0.00520
Fe(2)5 0.01390 0.14000 0.16990 0.08000 0.00520
Mg(2)6 0.50970 0.25010 0.38800 0.91000 0.00550
Fe(2)6 0.50970 0.25010 0.38800 0.09000 0.00550
Mg(3) 0.48900 0.87660 0.04360 0.65000 0.00400
Fe(3) 0.48900 0.87660 0.04360 0.13000 0.00400
Ti(3) 0.48900 0.87660 0.04360 0.22700 0.00400
Si1 0.07360 0.06730 0.39000 1.00000 0.00490
Si2 0.07600 0.17640 0.83510 1.00000 0.00480
O1,1 0.73220 0.06450 0.38820 1.00000 0.00570
O1,2 0.28010 0.42030 0.38790 1.00000 0.00630
O1,3 0.22240 0.11260 0.29410 1.00000 0.00610
O1,4 0.22120 0.15850 0.48660 1.00000 0.00600
O2,1 0.23520 0.32370 0.16340 1.00000 0.00640
O2,2 0.77690 0.96830 0.16320 1.00000 0.00610
O2,3 0.72330 0.27910 0.26160 1.00000 0.00640
O2,4 0.72560 0.22810 0.06910 1.00000 0.00680
O(H) 0.25620 0.04500 0.05340 1.00000 0.01080
H 0.08200 0.01140 0.01100 0.48000 0.01960
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002661
