#------------------------------------------------------------------------------
#$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000264.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_9000264
loop_
_publ_author_name
'Konnert, J. A.'
'Clark, J. R.'
'Christ, C. L.'
_publ_section_title
;
 Gowerite, CaB5O8(OH).B(OH)3.3H2O: Crystal structure and comparison with
 related borates
;
_journal_name_full               'American Mineralogist'
_journal_page_first              381
_journal_page_last               396
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'B6 Ca H10 O15'
_chemical_name_mineral           Gowerite
_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                 121.62
_cell_angle_gamma                90
_cell_length_a                   12.882
_cell_length_b                   16.360
_cell_length_c                   6.558
_cell_volume                     1176.915
_database_code_amcsd             0000273
_exptl_crystal_density_diffrn    2.004
_cod_original_formula_sum        'Ca B6 O15 H10'
_cod_database_code               9000264
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 0.19080 0.25210 0.08790 0.01849
B1 0.63100 0.23900 0.57700 0.02280
B2 0.44000 0.30900 0.49200 0.02533
B3 0.47700 0.27400 0.17200 0.02406
B4 0.34500 0.31300 0.73100 0.02533
B5 0.41800 0.43900 0.64700 0.02533
B6 0.23200 0.07100 0.06100 0.04053
O1 0.23800 0.29300 0.74100 0.03040
O2 0.55400 0.26200 0.65000 0.02786
O3 0.59500 0.25100 0.34100 0.03166
O4 0.40000 0.29500 0.24000 0.03166
O5 0.46800 0.39700 0.54800 0.03166
O6 0.34200 0.28200 0.52300 0.02660
O7 0.45500 0.27900 -0.05100 0.03166
O8 0.35600 0.40300 0.74200 0.03293
O-H9 0.42900 0.52400 0.66500 0.04559
O-H10 0.18300 0.10900 0.17100 0.04433
O-H11 0.28800 0.12700 -0.01500 0.05066
O-H12 0.22900 -0.01000 0.02100 0.05319
Wat1 0.13100 0.39000 0.06200 0.05066
Wat2 0.08700 0.45300 0.41800 0.11145
Wat3 0.38400 0.10900 0.71100 0.06713
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000273