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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/9/00/25/9002577.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_9002577
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 Tilley Foster Mine, Brewster, NY 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            'F1.14 Fe0.12 H0.86 Mg4.88 O8.86 Si2'
_chemical_name_mineral           Chondrodite
_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                109.097
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7401
_cell_length_b                   10.2843
_cell_length_c                   7.8831
_cell_formula_units_Z            2
_cell_volume                     363.141
_database_code_amcsd             0002666
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    3.162
_cod_original_formula_sum        'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
_cod_database_code               9002577
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) 0.50000 0.00000 0.50000 0.88000 0.00890
Fe(1) 0.50000 0.00000 0.50000 0.12000 0.00890
Mg(2) 0.01040 0.17356 0.30720 1.00000 0.00780
Mg(3) 0.49210 0.88631 0.07920 1.00000 0.00880
Si1 0.07600 0.14420 0.70400 1.00000 0.00670
O1 0.77920 0.00099 0.29410 1.00000 0.00860
O2 0.72680 0.24079 0.12510 1.00000 0.00870
O3 0.22380 0.16899 0.52860 1.00000 0.00900
O4 0.26460 0.85471 0.29460 1.00000 0.00860
O(H) 0.25930 0.05668 0.09880 0.43000 0.01140
H 0.08950 0.01380 0.01900 0.43000 0.02690
F 0.25930 0.05668 0.09880 0.57000 0.01140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002666
