#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017573.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_9017573
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 37BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Baveno, Italy'
_chemical_formula_sum
'Al1.405 Be2.578 Ca3.956 H2 Na0.027 O28 Si9.017'
_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                   23.2272
_cell_length_b                   5.0028
_cell_formula_units_Z            4
_cell_length_c                   19.4518
_cell_volume                     2260.319
_database_code_amcsd             0019894
_exptl_crystal_density_diffrn    2.714
_cod_data_source_file            inputs/fixed/downloads/18/18399.cif
_cod_data_source_block           18399
_cod_original_formula_sum        'Na.027 Ca3.956 Si9.017 Be2.578 Al1.405 O28 H2'
_cod_database_code               9017573
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 0.08346 0.24646 0.15288 0.00675 0.01205
Ca 0.08346 0.24646 0.15288 0.98900 0.01205
SiT1 0.00000 0.77750 0.25000 1.00000 0.00770
BeT2 0.12486 0.81440 0.25000 1.00000 0.00870
SiT3 0.00000 0.72290 0.10424 0.71100 0.00780
BeT3 0.00000 0.72290 0.10424 0.28900 0.00780
SiT4 0.09493 0.50000 0.00000 0.29750 0.00660
AlT4 0.09493 0.50000 0.00000 0.70250 0.00660
SiT5 0.17018 0.00000 0.00000 1.00000 0.00810
SiT6 0.21410 0.85831 0.14347 1.00000 0.00775
O1 0.00000 0.57550 0.18268 1.00000 0.00970
O2 0.00000 0.03680 0.11203 1.00000 0.01280
O3 0.05757 0.59850 0.07051 1.00000 0.01350
O4 0.13129 0.23310 0.03518 1.00000 0.01270
O5 0.20816 0.86730 0.06037 1.00000 0.01210
O6 0.23366 0.55840 0.16507 1.00000 0.01100
O7 0.15459 0.93190 0.17991 1.00000 0.01130
O8 0.12103 0.48980 0.25000 1.00000 0.01160
O9 0.05841 0.95320 0.25000 1.00000 0.00920
H8 0.16150 0.43500 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019894
