#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/43/9004399.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_9004399
loop_
_publ_author_name
'Burns, P. C.'
'Novak, M.'
'Hawthorne, F. C.'
_publ_section_title
;
 Fluorine-hydroxyl variation in hambergite: A crystal-structure study
 Note: sample HM4
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1205
_journal_page_last               1213
_journal_volume                  33
_journal_year                    1995
_chemical_compound_source        Kracovice
_chemical_formula_sum            'B Be2 H O4'
_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                   9.663
_cell_length_b                   12.364
_cell_length_c                   4.440
_cell_formula_units_Z            8
_cell_volume                     530.462
_database_code_amcsd             0005473
_exptl_crystal_density_diffrn    2.350
_cod_original_formula_sum        'Be2 B H O4'
_cod_database_code               9004399
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_U_iso_or_equiv
Be1 0.00390 0.18930 0.26320 0.00800
Be2 0.23860 0.06660 0.28120 0.00800
B 0.10790 0.10960 0.77800 0.00810
H 0.81200 0.19600 0.09400 0.02000
O1 0.03760 0.18870 0.62440 0.00860
O2 0.10390 0.10520 0.08680 0.00870
O3 0.18840 0.03660 0.62150 0.00940
O4 0.34510 0.16590 0.29510 0.01270
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005473
