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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/9/00/56/9005690.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_9005690
loop_
_publ_author_name
'Karanovic, L.'
'Rosic, A.'
'Poleti, D.'
_publ_section_title
;
 Crystal structure of nobleite, Ca[B6O9(OH)2]*3H2O, from Jarandol (Serbia)
 Note: Ca analogue of tunellite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              825
_journal_page_last               833
_journal_volume                  16
_journal_year                    2004
_chemical_compound_source        'Kopaonik Mt, central Serbia'
_chemical_formula_sum            'B6 Ca H8 O14'
_chemical_name_mineral           Nobleite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.801
_cell_angle_gamma                90
_cell_length_a                   14.580
_cell_length_b                   8.0240
_cell_length_c                   9.8486
_cell_formula_units_Z            4
_cell_volume                     1069.782
_database_code_amcsd             0007081
_exptl_crystal_density_diffrn    2.092
_cod_original_formula_sum        'Ca B6 O14 H8'
_cod_database_code               9005690
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_U_iso_or_equiv
Ca 0.19040 0.05330 0.21720 0.01500
B1 0.18380 0.14960 0.84440 0.01200
B2 0.18450 0.15100 0.58090 0.01200
B3 0.03710 0.23240 0.62830 0.01600
B4 0.29800 -0.05650 0.77190 0.01200
B5 0.24400 -0.11590 0.51210 0.01300
B6 0.24960 -0.11370 0.98250 0.01200
O1 0.19320 0.02910 0.95970 0.01400
O2 0.19930 0.03590 0.47710 0.01500
O3 -0.05460 0.30610 0.57420 0.02700
O4 0.02840 0.18730 0.20820 0.03900
O5 0.39020 0.03390 0.80260 0.02100
O6 0.25340 -0.20050 0.39810 0.01500
O7 0.27990 -0.17370 0.65200 0.01600
O8 0.25300 -0.20510 0.10040 0.01500
O9 0.29950 -0.15740 0.89550 0.01400
O10 0.08060 0.19990 0.77440 0.01700
O11 0.08070 0.19680 0.53170 0.01700
O12 0.06130 -0.14460 0.10610 0.02400
O13 0.36610 0.09170 0.28920 0.03200
O14 0.21460 0.06740 0.72980 0.01100
H1 -0.07800 0.33700 0.63600 0.04600
H2 -0.02600 0.16100 0.13700 0.12000
H3 0.00800 0.18000 0.29000 0.12000
H4 0.43100 -0.03300 0.82100 0.05900
H5 0.09000 -0.25300 0.12900 0.07600
H6 0.01100 -0.14800 0.13000 0.05900
H7 0.40200 0.07200 0.25900 0.13000
H8 0.39000 0.12000 0.37300 0.09000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007081
