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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/9/00/13/9001362.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_9001362
loop_
_publ_author_name
'Sen Gupta, P. K.'
'Swihart, G. H.'
'Dimitrijevic, R.'
'Hossain, M. B.'
_publ_section_title
;
 The crystal structure of luneburgite, Mg3(H2O)6[B2(OH)6(PO4)2]
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1400
_journal_page_last               1407
_journal_volume                  76
_journal_year                    1991
_chemical_compound_source        'Bela Stena, Serbia, Yugoslavia'
_chemical_formula_sum            'B2 H18 Mg3 O20 P2'
_chemical_name_mineral           Luneburgite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.46
_cell_angle_beta                 106.40
_cell_angle_gamma                96.40
_cell_length_a                   6.3475
_cell_length_b                   9.8027
_cell_length_c                   6.2976
_cell_formula_units_Z            1
_cell_volume                     372.696
_database_code_amcsd             0001396
_exptl_crystal_density_diffrn    2.204
_cod_original_formula_sum        'Mg3 P2 B2 O20 H18'
_cod_database_code               9001362
loop_
_space_group_symop_operation_xyz
x,y,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
Mg1 0.00000 0.00000 0.00000 ?
Mg2 0.33887 0.66623 -0.31919 ?
P 0.24078 0.72309 0.13711 ?
B -0.12248 0.71136 -0.22907 ?
O1 0.22712 0.87371 0.17200 ?
O2 0.41127 0.71210 0.01082 ?
O3 0.28952 0.63511 0.35400 ?
O4 0.00992 0.66280 -0.00409 ?
O5 -0.15042 0.85815 -0.22787 ?
O6 0.00028 0.69116 -0.38998 ?
O7 -0.33537 0.63179 -0.27715 ?
O8 -0.21919 0.91168 0.20918 ?
O9 0.39704 0.87847 -0.39107 ?
O10 0.26772 0.45615 -0.24132 ?
H1 0.27790 0.12760 0.28590 0.04002
H2 0.07800 0.35990 0.48790 0.04002
H3 0.32400 0.44640 0.30510 0.04002
H4 0.66570 0.85880 0.14470 0.04002
H5 0.85060 0.86670 0.30660 0.04002
H6 0.65240 0.06560 0.33620 0.04002
H7 0.34350 0.89460 0.47920 0.04002
H8 0.82330 0.55810 0.17170 0.04002
H9 0.62790 0.58780 0.17930 0.04002
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001396
