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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/39/8103938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103938
loop_
_publ_author_name
'Hauf, C.'
'Kniep, R.'
_publ_section_title
;
 Crystal Structure of lithium
 catena-(monoboro-mono-dihydrogendiboratemonohydrogenphosph te), Li (B3 P
 O6 (O H)3)
;
_journal_name_full
;
Zeitschrift fuer Kristallographie - New Crystal Structures
;
_journal_page_first              313
_journal_page_last               314
_journal_volume                  212
_journal_year                    1997
_chemical_formula_sum            'B3 H3 Li O9 P'
_chemical_name_systematic        'Li (B3 P O6 (O H)3)'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.484
_cell_length_b                   8.719
_cell_length_c                   13.871
_cell_volume                     1388.889
_citation_journal_id_ASTM        ZKNSFT
_cod_data_source_file            Hauf_ZKNSFT_1997_1995.cif
_cod_data_source_block           H3B3Li1O9P1
_cod_original_formula_sum        'H3 B3 Li1 O9 P1'
_cod_database_code               8103938
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x,y,-z+1/2
-x,-y,-z
x-1/2,y-1/2,-z-1/2
-x-1/2,y-1/2,z
x,-y,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O5 O-2 0.2481 0.2538 0.42161 1 0.0
O7 O-2 0.3278 0.2881 0.2531 1 0.0
H3 H+1 0.5098 0.0652 0.0793 1 0.0
H1 H+1 0.0011 0.0635 0.0891 1 0.0
O1 O-2 0.0478 0.0812 0.1264 1 0.0
Li1 Li+1 0 0.1762 0.25 1 0.0
H2 H+1 0.2833 0.2381 0.2045 1 0.0
P1 P+5 0.2336 0.34182 0.32609 1 0.0
O8 O-2 0.3522 0.0469 0.4912 1 0.0
O9 O-2 0.4543 0.0731 0.1202 1 0.0
O3 O-2 0.1415 0.0553 0.501 1 0.0
B3 B+3 0.3539 0.0296 0.0757 1 0.0
Li2 Li+1 0 0.4869 0.25 1 0.0
O6 O-2 0.2516 0.071 0.12254 1 0.0
B2 B+3 0.2435 0.0886 0.4426 1 0.0
O4 O-2 0.2319 0.0083 0.3494 1 0.0
O2 O-2 0.115 0.3303 0.2841 1 0.0
B1 B+3 0.1457 0.0311 0.0822 1 0.0
