#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017571.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_9017571
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 35BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum            'Al0.59 Be3.358 Ca3.803 H2 Na0.145 O28 Si9.052'
_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                   23.251
_cell_length_b                   4.9734
_cell_length_c                   19.4678
_cell_formula_units_Z            4
_cell_volume                     2251.189
_database_code_amcsd             0019892
_exptl_crystal_density_diffrn    2.674
_cod_data_source_file            inputs/fixed/downloads/18/18397.cif
_cod_data_source_block           18397
_cod_original_formula_sum        'Na.145 Ca3.803 Si9.052 Be3.358 Al.59 O28 H2'
_cod_database_code               9017571
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 0.08173 0.25840 0.15440 0.03625 0.01270
Ca 0.08173 0.25840 0.15440 0.95075 0.01270
SiT1 0.00000 0.77440 0.25000 1.00000 0.00650
BeT2 0.12420 0.82800 0.25000 1.00000 0.01000
SiT3 0.00000 0.72040 0.10300 0.32100 0.01050
BeT3 0.00000 0.72040 0.10300 0.67900 0.01050
SiT4 0.09319 0.50000 0.00000 0.70500 0.00700
AlT4 0.09319 0.50000 0.00000 0.29500 0.00700
SiT5 0.16995 0.00000 0.00000 1.00000 0.00810
SiT6 0.21375 0.86710 0.14453 1.00000 0.00670
O1 0.00000 0.57450 0.18180 1.00000 0.01010
O2 0.00000 0.03590 0.10830 1.00000 0.01210
O3 0.05761 0.59330 0.06826 1.00000 0.01270
O4 0.13070 0.24150 0.03230 1.00000 0.01310
O5 0.20778 0.87890 0.06122 1.00000 0.01210
O6 0.23297 0.56540 0.16575 1.00000 0.00920
O7 0.15418 0.94340 0.18020 1.00000 0.01010
O8 0.12110 0.49800 0.25000 1.00000 0.00960
O9 0.05780 0.95740 0.25000 1.00000 0.00790
H8 0.16020 0.42500 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019892
