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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004263.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_9004263
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Hydrogen bonding in meyerhofferite: An X-ray and structure energy study
 from Mount Blanco, Death Valley, California
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              305
_journal_page_last               312
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Mount Blanco, Death Valley, California, USA'
_chemical_formula_sum            'B3 Ca H7 O9'
_chemical_name_mineral           Meyerhofferite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.81
_cell_angle_beta                 101.97
_cell_angle_gamma                86.76
_cell_length_a                   6.632
_cell_length_b                   8.337
_cell_length_c                   6.4748
_cell_volume                     349.653
_database_code_amcsd             0005296
_exptl_crystal_density_diffrn    2.123
_cod_original_formula_sum        'Ca B3 O9 H7'
_cod_database_code               9004263
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01180 0.01130 0.00910 -0.00130 0.00270 0.00030
B1 0.01140 0.01210 0.01000 -0.00240 0.00160 -0.00110
B2 0.00810 0.01190 0.00960 -0.00030 0.00350 -0.00020
B3 0.00840 0.01090 0.00930 -0.00030 0.00300 -0.00020
O1 0.00950 0.01830 0.01350 -0.00280 0.00300 -0.00490
Oh2 0.01170 0.01910 0.01590 -0.00510 0.00250 -0.00500
O3 0.00970 0.01860 0.00980 -0.00430 0.00290 -0.00300
Oh4 0.01260 0.01240 0.02140 0.00280 0.00820 0.00210
O5 0.00730 0.01290 0.00960 0.00030 0.00250 -0.00200
Oh6 0.00880 0.01510 0.01270 -0.00280 0.00370 0.00080
OW7 0.01740 0.01530 0.01570 -0.00050 0.00360 -0.00050
Oh8 0.01680 0.01450 0.01510 0.00610 0.00690 0.00240
Oh9 0.01240 0.01600 0.01170 -0.00150 0.00530 0.00050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.01073 0.37602 0.24440 0.01060
B1 0.31680 0.79740 0.48550 0.01120
B2 0.28790 0.63230 0.16540 0.00960
B3 0.03930 0.26520 0.69920 0.00940
O1 0.40420 0.73580 0.32740 0.01370
O-h2 0.42240 0.88740 0.64830 0.01550
O3 0.11500 0.77760 0.49250 0.01250
O-h4 0.33630 0.46170 0.20590 0.01490
O5 0.06170 0.65190 0.14810 0.00990
O-h6 0.16940 0.37990 0.61860 0.01190
OW7 0.15210 0.10710 0.21120 0.01610
O-h8 0.15400 0.12230 0.79890 0.01520
O-h9 0.33150 0.67110 0.95640 0.01290
H1 0.56300 0.90100 0.64200 0.02000
H2 0.45300 0.42900 0.14800 0.02000
H3 0.31300 0.35200 0.64200 0.02000
H4 0.25300 0.06500 0.73300 0.02000
H5 0.37300 0.77900 0.95100 0.02000
H6 0.05200 0.03200 0.22700 0.02000
H7 0.16400 0.10400 0.06600 0.02000