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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011101.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_9011101
loop_
_publ_author_name
'Merlino, S.'
'Sartori, F.'
_publ_section_title
;
 The crystal structure of lardellite, NH4B5O7(OH)2*H2O
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2264
_journal_page_last               2270
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'B5 H4 N O10'
_chemical_name_mineral           Larderellite
_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                 97.08
_cell_angle_gamma                90
_cell_length_a                   9.47
_cell_length_b                   7.63
_cell_length_c                   11.65
_cell_volume                     835.365
_exptl_crystal_density_diffrn    1.845
_[local]_cod_chemical_formula_sum_orig 'N B5 O10 H4'
_cod_database_code               9011101
loop_
_symmetry_equiv_pos_as_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
NH4 0.32190 0.43930 0.26580 0.02444
B1 0.56560 0.30910 0.07100 0.01659
B2 0.74870 0.51110 0.04480 0.02153
B3 0.70000 0.45330 0.24310 0.01165
B4 0.63140 0.59350 0.41920 0.01583
B5 0.82460 0.39090 0.44180 0.01039
O1 0.45620 0.20120 0.02190 0.01355
O2 0.63690 0.40370 -0.00360 0.01608
O-h3 0.82150 0.59420 -0.03570 0.01596
O4 0.59970 0.32320 0.18790 0.01697
O5 0.77360 0.54260 0.15830 0.01355
O6 0.62050 0.57790 0.30470 0.01279
O7 0.80690 0.36140 0.32750 0.01583
O8 0.73500 0.50050 0.49260 0.01545
O-h9 0.93220 0.30670 0.50880 0.01786
Ow10 0.95520 0.11280 0.22950 0.02406
H1 0.05600 0.08900 0.26000 0.06333
H2 0.89900 0.20800 0.26700 0.06333
H3 0.94100 0.33800 0.59700 0.06333
H4 0.91100 0.67100 -0.02600 0.06333
_journal_paper_doi 10.1107/S0567740869005541