#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017162.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_9017162
loop_
_publ_author_name
'Poulin, R. S.'
'Grice, J. D.'
_publ_section_title
;
 Volkovskite, a complex borate mineral: refined crystallographic data and optics
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source        'New Brunswick, Canada'
_chemical_formula_sum            'B22 Ca4 Cl H18 K O46'
_chemical_name_mineral           Volkovskite
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                92.626
_cell_angle_beta                 119.132
_cell_angle_gamma                97.298
_cell_length_a                   6.535
_cell_length_b                   24.185
_cell_length_c                   6.589
_cell_formula_units_Z            1
_cell_volume                     895.288
_database_code_amcsd             0020421
_exptl_crystal_density_diffrn    2.275
_cod_data_source_file            inputs/fixed/downloads/07/07374.cif
_cod_data_source_block           07374
_cod_original_formula_sum        'K Ca4 B22 Cl O46 H18'
_cod_database_code               9017162
loop_
_space_group_symop_operation_xyz
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
K1 0.02130 0.02280 0.03640 0.02660
Ca1 0.81270 0.16490 0.65980 0.01250
Ca2 0.71630 0.58160 0.39000 0.01210
Ca3 0.49520 0.90690 0.02170 0.01220
Ca4 0.19130 0.48910 0.34530 0.01210
B1 0.30010 0.59930 0.90270 0.00950
B2 0.39210 0.91670 0.42680 0.00980
B3 0.76580 0.47100 0.84060 0.00960
B4 0.39970 0.16030 0.15750 0.01070
B5 0.23690 0.26480 0.55980 0.01460
B6 0.70850 0.15370 0.05860 0.00980
B7 0.15900 0.70070 0.33020 0.01430
B8 0.57000 0.36930 0.16920 0.01420
B9 0.07920 0.48000 0.74890 0.00860
B10 0.87430 0.80400 0.82130 0.01450
B11 0.60900 0.59000 0.80240 0.00870
B12 0.83470 0.28890 0.74790 0.01590
B13 0.45490 0.78190 0.98400 0.01590
B14 0.07840 0.91060 0.52000 0.01060
B15 0.03750 0.61120 0.08120 0.00870
B16 0.98650 0.88990 0.10570 0.01000
B17 0.22030 0.61260 0.50600 0.00880
B18 0.49590 0.45880 0.00670 0.00900
B19 0.13560 0.17140 0.33450 0.00980
B20 0.31680 0.17880 0.76290 0.01020
B21 0.80980 0.89750 0.68530 0.00970
B22 0.67740 0.45760 0.43070 0.00920
Cl1 0.52770 0.02210 0.06260 0.02290
O1 0.13620 0.15260 0.53860 0.01040
O2 0.81650 0.91470 0.90590 0.00990
O3 0.03530 0.91620 0.70140 0.01300
O4 0.03830 0.58660 0.27870 0.00870
O5 0.91550 0.48760 0.52280 0.01030
O6 0.60370 0.46750 0.61010 0.01090
O7 0.14050 0.60260 0.67570 0.01070
O8 0.90450 0.25350 0.91370 0.02110
O9 0.83510 0.58880 0.85530 0.01090
O10 0.54050 0.59830 0.97080 0.01150
O11 0.31870 0.91530 0.59130 0.01370
O12 0.24150 0.16660 0.93290 0.01290
O13 0.03400 0.67270 0.11050 0.01340
O14 0.78190 0.83480 0.63780 0.01460
O15 0.53120 0.81700 0.18350 0.02040
O16 0.22970 0.91400 0.19390 0.01190
O17 0.72140 0.47500 0.02030 0.01190
O18 0.35250 0.15530 0.33330 0.01340
O19 0.27120 0.67210 0.52210 0.01330
O20 0.44150 0.58230 0.56910 0.01020
O21 0.62020 0.92110 0.48800 0.01170
O22 0.51040 0.48330 0.22830 0.00900
O23 0.00610 0.47180 0.90950 0.01110
O24 0.63870 0.15860 0.22690 0.01230
O25 0.91840 0.90090 0.28900 0.01260
O26 0.36910 0.81190 0.79610 0.02460
O27 0.25460 0.59510 0.07940 0.01160
O28 -0.01970 0.82780 0.04860 0.01470
O29 0.56480 0.31210 0.15800 0.02940
O30 0.55120 0.15760 0.83020 0.01210
O31 0.93450 0.14580 0.11470 0.01150
O32 0.12910 0.23380 0.34650 0.01490
O33 0.33500 0.24110 0.76360 0.01470
O34 0.69540 0.39790 0.38910 0.01310
O35 0.85780 0.74660 0.77070 0.02930
O36 0.24400 0.32230 0.56410 0.02860
O37 0.30540 0.48110 0.80300 0.01070
O38 0.73560 0.25910 0.53080 0.02550
O39 0.71590 0.67690 0.38670 0.02500
O40 0.86130 0.34590 0.79090 0.03080
O41 0.18270 0.75790 0.37240 0.02820
O42 0.45960 0.39700 0.97640 0.01300
O43 0.73710 0.06510 0.60340 0.02620
O44 0.27110 0.04190 0.52070 0.03760
O45 0.46430 0.72530 0.97270 0.02960
O46 0.13790 0.39340 0.25100 0.02560
H1 0.99810 0.26060 0.08320 0.05000
H2 0.61790 0.81110 0.34770 0.05000
H3 0.51340 0.30290 0.05660 0.05000
H4 0.31960 0.79160 0.64380 0.05000
H5 0.89250 0.72650 0.90480 0.05000
H6 0.31660 0.34340 0.72100 0.05000
H7 0.67630 0.27420 0.38300 0.05000
H8 0.76560 0.70700 0.51230 0.05000
H9 0.64270 0.69320 0.23960 0.05000
H10 0.82020 0.36360 0.64950 0.05000
H11 0.10860 0.78050 0.24390 0.05000
H12 0.58340 0.05510 0.58400 0.05000
H13 0.76180 0.10470 0.59660 0.05000
H14 0.21840 0.07960 0.52290 0.05000
H15 0.29920 0.03210 0.65160 0.05000
H16 0.39470 0.70330 0.82020 0.05000
H17 0.05890 0.37630 0.09050 0.05000
H18 0.16920 0.36500 0.35620 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020421
