#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017565.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_9017565
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 27BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Lily Pad Lake, Fort Hope, Ontario, Canada'
_chemical_formula_sum            'Al1.801 Be2.13 Ca3.919 H2 Na0.012 O28 Si9.069'
_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                   23.2090
_cell_length_b                   5.0129
_cell_length_c                   19.4494
_cell_formula_units_Z            4
_cell_volume                     2262.829
_database_code_amcsd             0019886
_exptl_crystal_density_diffrn    2.729
_cod_data_source_file            inputs/fixed/downloads/18/18391.cif
_cod_data_source_block           18391
_cod_original_formula_sum        'Na.012 Ca3.919 Si9.069 Be2.13 Al1.801 O28 H2'
_cod_database_code               9017565
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 0.08411 0.24308 0.15241 0.00300 0.01111
Ca 0.08411 0.24308 0.15241 0.97975 0.01111
SiT1 0.00000 0.77933 0.25000 1.00000 0.00781
BeT2 0.12519 0.81370 0.25000 1.00000 0.00960
SiT3 0.00000 0.72297 0.10453 0.93500 0.00780
BeT3 0.00000 0.72297 0.10453 0.06500 0.00780
SiT4 0.09553 0.50000 0.00000 0.09950 0.00770
AlT4 0.09553 0.50000 0.00000 0.90050 0.00770
SiT5 0.17034 0.00000 0.00000 1.00000 0.00878
SiT6 0.21415 0.85448 0.14301 1.00000 0.00838
O1 0.00000 0.57510 0.18274 1.00000 0.00990
O2 0.00000 0.03540 0.11354 1.00000 0.01190
O3 0.05761 0.59980 0.07149 1.00000 0.01370
O4 0.13148 0.23020 0.03639 1.00000 0.01230
O5 0.20829 0.86400 0.05992 1.00000 0.01270
O6 0.23361 0.55490 0.16479 1.00000 0.01160
O7 0.15464 0.92880 0.18000 1.00000 0.01190
O8 0.12104 0.48770 0.25000 1.00000 0.01180
O9 0.05876 0.95230 0.25000 1.00000 0.00950
H8 0.16260 0.45300 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019886
