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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001174.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_9001174
loop_
_publ_author_name
'Griffen, D. T.'
_publ_section_title
;
 Howlite, Ca2SiB5O9(OH)5: Structure refinement and hydrogen bonding
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1138
_journal_page_last               1144
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'B5 Ca2 H5 O14 Si'
_chemical_name_mineral           Howlite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.84
_cell_angle_gamma                90
_cell_length_a                   12.820
_cell_length_b                   9.351
_cell_length_c                   8.608
_cell_formula_units_Z            4
_cell_volume                     997.505
_database_code_amcsd             0001197
_exptl_crystal_density_diffrn    2.606
_cod_original_formula_sum        'Ca2 Si B5 O14 H5'
_cod_database_code               9001174
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Ca1 0.11738 0.18339 0.14917 ?
Ca2 0.41192 0.82088 0.52253 ?
Si 0.14127 0.55510 0.01101 ?
B1 0.03710 0.47280 0.25590 ?
B2 0.32260 0.38340 0.02680 ?
B3 0.49270 0.42090 0.25080 ?
B4 0.34250 0.26230 0.28620 ?
B5 0.15730 0.64890 0.46970 ?
O1 0.08030 0.51380 -0.17380 ?
O2 0.12510 0.72170 0.05020 ?
O3 0.09920 0.45250 0.13490 ?
O4 0.26870 0.52370 0.03060 ?
O5 0.06140 0.59970 0.35290 ?
O6 0.43870 0.40880 0.08010 ?
O7 0.29140 0.16920 0.36310 ?
O8 0.28700 0.28120 0.12900 ?
O9 0.43720 0.33320 0.35390 ?
O10 0.49640 0.57110 0.29400 ?
O11 0.60140 0.35680 0.27240 ?
O12 0.24770 0.68510 0.39940 ?
O13 0.19750 0.54210 0.59870 ?
O14 0.05490 0.33630 0.35240 ?
H10 0.53400 0.59300 0.38500 0.03710
H11 0.34500 0.59800 0.68100 0.03080
H12 0.22500 0.68500 0.29800 0.05220
H13 0.18500 0.57400 -0.30800 0.03670
H14 0.00700 0.70400 -0.34200 0.02580
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001197
