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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007901.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_9007901
loop_
_publ_author_name
'Fronczek, F. R.'
'Aubry, D. A.'
'Stanley, G. G.'
_publ_section_title
;
 Refinement of lithium tetrahydroxoborate with low-temperature CCD data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i62
_journal_page_last               i63
_journal_paper_doi               10.1107/S1600536801011163
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     LiB(OH)4
_chemical_formula_sum            'B H4 Li O4'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.9362
_cell_length_b                   8.5220
_cell_length_c                   9.1762
_cell_formula_units_Z            8
_cell_volume                     620.607
_exptl_crystal_density_diffrn    1.836
_cod_original_formula_sum        'Li B O4 H4'
_cod_database_code               9007901
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Li 0.01420 0.01330 0.01050 -0.00100 -0.00060 -0.00050
B 0.00900 0.00920 0.00840 -0.00020 0.00030 0.00050
O1 0.00830 0.01210 0.00930 -0.00040 0.00040 0.00090
O2 0.01020 0.01480 0.00980 -0.00320 -0.00110 0.00300
O3 0.01090 0.00920 0.00990 0.00080 -0.00320 -0.00010
O4 0.00940 0.01010 0.01350 0.00050 -0.00070 -0.00190
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li 0.13190 0.37410 0.30160 0.01270
B 0.32892 0.33617 0.59296 0.00890
O1 0.16392 0.29123 0.65473 0.00989
O2 0.29301 0.41668 0.45417 0.01158
O3 0.42395 0.44191 0.68819 0.00999
O4 0.43403 0.19150 0.57379 0.01098
H1 0.09700 0.28140 0.58910 0.02800
H2 0.38100 0.45500 0.41800 0.03800
H3 0.49200 0.39640 0.73500 0.02700
H4 0.37300 0.11700 0.54320 0.02700
_cod_duplicate_entry 2200380
