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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/9/00/25/9002573.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_9002573
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 = 20 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              981
_journal_page_last               989
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Fe0.87 H0.94 Mg7.69 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                101.029
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7313
_cell_length_b                   10.274
_cell_length_c                   13.695
_cell_formula_units_Z            2
_cell_volume                     653.410
_database_code_amcsd             0002662
_diffrn_ambient_temperature      20
_exptl_crystal_density_diffrn    3.347
_cod_original_formula_sum        'Mg7.69 Fe.87 Ti.454 Si4 O18 H.94'
_cod_database_code               9002573
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 0.00440
Fe(1)c 0.50000 0.00000 0.50000 0.09000 0.00440
Mg(1)n 0.49660 0.94570 0.27470 0.89000 0.00450
Fe(1)n 0.49660 0.94570 0.27470 0.11000 0.00450
Mg(2)5 0.01450 0.14030 0.17000 0.92000 0.00460
Fe(2)5 0.01450 0.14030 0.17000 0.08000 0.00460
Mg(2)6 0.50950 0.24950 0.38790 0.93000 0.00440
Fe(2)6 0.50950 0.24950 0.38790 0.07000 0.00440
Mg(3) 0.48900 0.87660 0.04370 0.65000 0.00350
Fe(3) 0.48900 0.87660 0.04370 0.13000 0.00350
Ti(3) 0.48900 0.87660 0.04370 0.22700 0.00350
Si1 0.07360 0.06700 0.39000 1.00000 0.00460
Si2 0.07510 0.17650 0.83510 1.00000 0.00430
O1,1 0.73230 0.06430 0.38820 1.00000 0.00540
O1,2 0.28060 0.42020 0.38800 1.00000 0.00530
O1,3 0.22210 0.11270 0.29410 1.00000 0.00610
O1,4 0.22120 0.15880 0.48660 1.00000 0.00550
O2,1 0.23500 0.32340 0.16330 1.00000 0.00550
O2,2 0.77680 0.96880 0.16330 1.00000 0.00570
O2,3 0.72360 0.27920 0.26150 1.00000 0.00580
O2,4 0.72530 0.22860 0.06900 1.00000 0.00630
O(H) 0.25630 0.04500 0.05340 1.00000 0.01070
H1 0.08300 0.01260 0.01140 0.47000 0.01880
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002662
