#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017570.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_9017570
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 33BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Vlastejovice, Czech Republic'
_chemical_formula_sum            'Al1.664 Be2.37 Ca4 H2 Na0.01 O28 Si8.966'
_chemical_name_mineral           Bavenite
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   23.1949
_cell_length_b                   5.0067
_cell_length_c                   19.4370
_cell_formula_units_Z            4
_cell_volume                     2257.217
_database_code_amcsd             0019891
_exptl_crystal_density_diffrn    2.733
_cod_data_source_file            inputs/fixed/downloads/18/18396.cif
_cod_data_source_block           18396
_cod_original_formula_sum        'Na.01 Ca4 Si8.966 Be2.37 Al1.664 O28 H2'
_cod_database_code               9017570
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
Na 0.08406 0.24351 0.15246 0.00250 0.01240
Ca 0.08406 0.24351 0.15246 1.00000 0.01240
SiT1 0.00000 0.77900 0.25000 1.00000 0.00910
BeT2 0.12507 0.81330 0.25000 1.00000 0.00960
SiT3 0.00000 0.72308 0.10456 0.81500 0.00900
BeT3 0.00000 0.72308 0.10456 0.18500 0.00900
SiT4 0.09524 0.50000 0.00000 0.16800 0.00900
AlT4 0.09524 0.50000 0.00000 0.83200 0.00900
SiT5 0.17018 0.00000 0.00000 1.00000 0.00998
SiT6 0.21414 0.85474 0.14310 1.00000 0.00942
O1 0.00000 0.57510 0.18272 1.00000 0.01140
O2 0.00000 0.03470 0.11328 1.00000 0.01360
O3 0.05741 0.59930 0.07145 1.00000 0.01490
O4 0.13141 0.23090 0.03626 1.00000 0.01380
O5 0.20825 0.86370 0.05998 1.00000 0.01400
O6 0.23346 0.55520 0.16476 1.00000 0.01240
O7 0.15457 0.92870 0.18000 1.00000 0.01270
O8 0.12101 0.48810 0.25000 1.00000 0.01280
O9 0.05877 0.95240 0.25000 1.00000 0.00990
H8 0.16280 0.46000 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019891
