#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000670.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_9000670
loop_
_publ_author_name
'Brown, G. E.'
'Clark, J. R.'
_publ_section_title
;
 Crystal structure of hydrochlorborite, Ca2[B3O3(OH)4.OB(OH)3]Cl.7H2O,
 a seasonal evaporite mineral
;
_journal_name_full               'American Mineralogist'
_journal_page_first              814
_journal_page_last               823
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'B4 Ca2 Cl H21 O18'
_chemical_name_mineral           Hydrochlorborite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.705
_cell_angle_gamma                90
_cell_length_a                   22.783
_cell_length_b                   8.745
_cell_length_c                   17.066
_cell_formula_units_Z            8
_cell_volume                     3376.929
_database_code_amcsd             0000683
_exptl_crystal_density_diffrn    1.841
_cod_original_formula_sum        'Ca2 B4 Cl O18 H21'
_cod_database_code               9000670
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.03304 0.17170 0.16190 ?
Ca2 0.21377 0.05750 0.29560 ?
B1 0.15920 0.31500 0.19140 ?
B2 0.18970 0.46660 0.31660 ?
B3 0.08840 0.49020 0.24690 ?
B4 -0.01070 0.55960 0.17140 ?
Cl 0.13350 0.63560 0.00840 ?
O1 0.19390 0.32890 0.26930 ?
O2 0.10070 0.39040 0.18850 ?
O3 0.12930 0.53010 0.30760 ?
O4 0.03360 0.55560 0.24140 ?
O5 0.14750 0.14980 0.18030 ?
O6 0.19340 0.37640 0.13120 ?
O7 0.20560 0.43550 0.40120 ?
O8 0.23180 0.57930 0.28870 ?
O9 -0.05750 0.65340 0.19750 ?
O10 -0.03020 0.40010 0.15070 ?
O11 0.01100 0.63230 0.10210 ?
O12 0.05470 0.21420 0.02690 ?
O13 0.06100 0.91450 0.13540 ?
O14 0.05610 0.57590 0.42180 ?
O15 0.23790 -0.16010 0.39170 ?
O16 0.13580 0.85850 0.27670 ?
O17 0.16370 0.14880 0.40390 ?
O18 0.17450 0.99430 0.04430 ?
H1 0.15800 0.12000 0.14700 0.05066
H2 0.15900 0.43100 0.09600 0.07599
H3 0.24500 0.45100 0.41800 0.01267
H4 0.24200 0.66800 0.32800 0.01267
H5 -0.10300 0.67000 0.15300 0.11399
H6 -0.06100 0.37900 0.10200 0.07599
H7 0.05000 0.57000 0.08800 0.03800
H8 0.06400 0.15800 0.00300 0.13932
H9 0.03800 0.25700 -0.00300 0.03800
H10 0.03700 0.81300 0.11700 0.08866
H11 0.09800 0.87700 0.16000 0.06333
H12 0.08600 0.56400 0.36500 0.01267
H13 0.07900 0.63300 0.45600 0.06333
H14 0.21100 -0.17300 0.42300 0.06333
H15 0.27700 -0.18300 0.42200 0.02533
H16 0.14200 0.78500 0.27700 0.18998
H17 0.09300 0.84500 0.29400 0.10132
H18 0.15700 0.11100 0.44000 0.03800
H19 0.17400 0.24100 0.40900 0.05066
H20 0.18500 0.10400 0.00400 0.10132
H21 0.15800 0.90700 0.04600 0.17731
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000683
