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#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016163.cif $
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#
# 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_9016163
loop_
_publ_author_name
'Pekov, I. V.'
'Gerasimova, E. I.'
'Chukanov, N. V.'
'Kabalov, Y. K.'
'Zubkova, N. V.'
'Zadov, A. E.'
'Yapaskurt, V. O.'
'Gekimyants, V. M.'
'Pushcharovskii, D. Y.'
_publ_section_title
;
 Hydroxylchondrodite Mg5(SiO4)2(OH)2: a new mineral of the humite group
 and its crystal structure
;
_journal_name_full               'Doklady Akademii Nauk'
_journal_page_first              526
_journal_page_last               532
_journal_volume                  436
_journal_year                    2011
_chemical_compound_source
'Perovskitovaya Kop', Chuvashskie Mountains, Southern Urals, Russia'
_chemical_formula_sum            'F0.24 H1.32 Mg4.7 O9.76 Si2 Ti0.3'
_chemical_name_mineral           Hydroxylchondrodite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.04
_cell_angle_gamma                90
_cell_length_a                   7.880
_cell_length_b                   4.726
_cell_length_c                   10.290
_cell_volume                     362.244
_database_code_amcsd             0018887
_exptl_crystal_density_diffrn    3.180
_cod_original_formula_sum        'Mg4.7 Ti.3 Si2 O9.76 F.24 H1.32'
_cod_database_code               9016163
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Mg1 0.50000 0.50000 0.00000 1.00000 0.01773
Mg2 0.30730 0.01600 0.17530 1.00000 0.01267
Mg3 0.07800 0.49800 0.89150 0.85000 0.01013
Ti3 0.07800 0.49800 0.89150 0.15000 0.01013
Si 0.70290 0.08000 0.14290 1.00000 0.01520
O1 0.29400 0.77700 0.00300 1.00000 0.01267
O2 0.11900 0.71200 0.24000 1.00000 0.01267
O3 0.53000 0.22600 0.16300 1.00000 0.01520
O4 0.30000 0.26200 0.85600 1.00000 0.01013
O-H5 0.09800 0.25600 0.05100 0.66000 0.01013
F5 0.09800 0.25600 0.05100 0.12000 0.01013
O5 0.09800 0.25600 0.05100 0.22000 0.01013
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018887