#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014644.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_9014644
loop_
_publ_author_name
'Gatta, G. D.'
'McIntyre, G. J.'
'Bromiley, G.'
'Guastoni, A.'
'Nestola, F.'
_publ_section_title
;
 A single-crystal neutron diffraction study of hambergite, Be2BO3(OH,F)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1891
_journal_page_last               1897
_journal_paper_doi               10.2138/am.2012.4232
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Anjanabonoina mine, Madagascar'
_chemical_formula_sum            'B Be2 F0.04 H0.96 O3.96'
_chemical_name_mineral           Hambergite
_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                   9.762
_cell_length_b                   12.201
_cell_length_c                   4.430
_cell_formula_units_Z            8
_cell_volume                     527.640
_database_code_amcsd             0019722
_exptl_crystal_density_diffrn    2.365
_cod_original_formula_sum        'Be2 B O3.96 H.96 F.04'
_cod_database_code               9014644
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Be1 0.00261 0.18871 0.26018 1.00000 0.00651
Be2 0.23724 0.06757 0.27717 1.00000 0.00650
B 0.10617 0.10704 0.77298 1.00000 0.00451
O1 0.03760 0.18766 0.61914 1.00000 0.00697
O2 0.10120 0.10302 0.08204 1.00000 0.00665
O3 0.18691 0.03450 0.61701 1.00000 0.00731
O4 0.33976 0.17302 0.29600 0.96000 0.00839
H 0.31380 0.22280 0.45740 0.96000 0.02380
F4 0.33976 0.17302 0.29600 0.04000 0.00839
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019722
