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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004595.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_9004595
loop_
_publ_author_name
'Yakubovich, O. V.'
'Massa, W.'
'Liferovich, R. P.'
'Pakhomovsky, Y. A.'
_publ_section_title
;
 The crystal structure of bakhchisaraitsevite,
 [Na2(H2O)2]{(Mg4.5Fe0.5)(PO4)4(H2O)5}, a new mineral species of
 hydrothermal origin from the Kovdor phoscorite - carbonatite complex, Russia
 Locality: Kovdor phoscorite - carbonatite complex, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              831
_journal_page_last               838
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum            'Fe0.528 H15 Mg4.472 Na2 O23 P4'
_chemical_name_mineral           Bakhchisaraitsevite
_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                 102.01
_cell_angle_gamma                90
_cell_length_a                   8.3086
_cell_length_b                   12.906
_cell_length_c                   17.486
_cell_volume                     1833.995
_exptl_crystal_density_diffrn    2.503
_[local]_cod_chemical_formula_sum_orig '(Mg4.472 Fe.528) P4 Na2 O23 H15'
_cod_original_cell_volume        1833.996
_cod_database_code               9004595
_amcsd_database_code             AMCSD#0005647
loop_
_symmetry_equiv_pos_as_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 -0.13637 -0.07430 0.44872 0.76700 0.00670
Fe1 -0.13637 -0.07430 0.44872 0.23300 0.00670
Mg2 0.21678 -0.08847 0.26602 0.88300 0.00620
Fe2 0.21678 -0.08847 0.26602 0.11700 0.00620
Mg3 0.31471 0.17700 0.26855 0.91000 0.00600
Fe3 0.31471 0.17700 0.26855 0.09000 0.00600
Mg4 0.30351 -0.31843 0.25206 0.94300 0.00540
Fe4 0.30351 -0.31843 0.25206 0.05700 0.00540
Mg5 -0.18402 -0.09404 0.24526 0.96900 0.00580
Fe5 -0.18402 -0.09404 0.24526 0.03100 0.00580
P1 0.04373 0.07984 0.35341 1.00000 0.00490
P2 0.03566 -0.25540 0.35853 1.00000 0.00510
P3 0.55106 0.34764 0.36123 1.00000 0.00790
P4 -0.42473 0.00711 0.35771 1.00000 0.00660
Na1 0.16505 0.70359 0.05837 1.00000 0.02210
Na2 -0.40446 0.14046 0.53562 1.00000 0.03040
O1 0.02926 -0.18673 0.42911 1.00000 0.01020
O2 -0.34867 0.03660 0.44224 1.00000 0.01310
O3 0.02394 0.04749 0.43601 1.00000 0.00740
O4 -0.28976 -0.06189 0.33479 1.00000 0.01030
O5 0.55835 0.46566 0.37550 1.00000 0.01080
O6 0.02633 -0.01600 0.30043 1.00000 0.00680
O7 0.18998 -0.22723 0.32508 1.00000 0.00760
O8 0.59606 0.29045 0.43881 1.00000 0.01420
O9 0.67195 0.32070 0.30722 1.00000 0.00850
O10 0.04596 -0.37083 0.38160 1.00000 0.00840
O11 -0.58065 -0.05757 0.34911 1.00000 0.01260
O12 -0.45943 0.10304 0.30425 1.00000 0.00780
O13 -0.11993 -0.23818 0.29423 1.00000 0.00750
O14 0.37649 0.31992 0.31694 1.00000 0.00770
O15 -0.09132 0.15944 0.32326 1.00000 0.00750
O16 0.21202 0.13008 0.35773 1.00000 0.00830
OW1 0.23229 0.04585 0.19733 1.00000 0.00790
H1 0.29500 0.02500 0.16800 1.00000 0.02800
H2 0.14100 0.06600 0.17000 1.00000 0.02800
OW2 -0.01579 -0.13758 0.17512 1.00000 0.00930
H3 0.01200 -0.20300 0.17800 1.00000 0.02600
H4 -0.02300 -0.11600 0.12900 1.00000 0.02600
OW3 0.45950 0.22384 0.17696 1.00000 0.00990
H5 0.45000 0.19300 0.13300 1.00000 0.03600
H6 0.44400 0.28800 0.16900 1.00000 0.03600
OW4 0.26955 -0.45535 0.31726 1.00000 0.00810
H7 0.20600 -0.42800 0.34400 1.00000 0.03700
H8 0.36100 -0.48000 0.34100 1.00000 0.03700
OW5 0.29515 0.17696 0.50720 1.00000 0.01640
H9 0.30000 0.24200 0.51200 1.00000 0.04100
H10 0.28800 0.16700 0.45800 1.00000 0.04100
OW6 0.58900 0.62982 0.46553 1.00000 0.02680
H11 0.52400 0.65100 0.49400 1.00000 0.05900
H12 0.56800 0.56800 0.44900 1.00000 0.05900
H13 0.66500 0.60000 0.49800 1.00000 0.05900
OW7a -0.04100 0.88350 0.02590 0.43000 0.02860
H14 0.01800 0.88700 -0.01200 1.00000 0.06900
OW7b 0.06970 0.89560 0.03700 0.57000 0.02860
H15 -0.13900 0.90300 0.00800 0.43000 0.06900
H16 0.16700 0.92000 0.04700 0.57000 0.06900