#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/43/9004396.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_9004396
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 HM1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1205
_journal_page_last               1213
_journal_volume                  33
_journal_year                    1995
_chemical_compound_source        'Himalaya mine, California, USA'
_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                   9.776
_cell_length_b                   12.194
_cell_length_c                   4.430
_cell_formula_units_Z            8
_cell_volume                     528.094
_database_code_amcsd             0005470
_exptl_crystal_density_diffrn    2.361
_cod_original_formula_sum        'Be2 B H O4'
_cod_database_code               9004396
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 0.00300 0.18850 0.26320 0.00700
Be2 0.23760 0.06790 0.27670 0.00750
B 0.10630 0.10720 0.77290 0.00620
H 0.81400 0.21600 0.07500 0.02000
O1 0.03720 0.18770 0.61920 0.00790
O2 0.10090 0.10260 0.08250 0.00760
O3 0.18710 0.03420 0.61750 0.00790
O4 0.34000 0.17310 0.29520 0.00960
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005470
