#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017555.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_9017555
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 10BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Government Pit, Albany, New Hampshire'
_chemical_formula_sum
'Al0.598 Be2.811 Ca3.946 H2 Na0.037 O28 Si9.223'
_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                   23.2068
_cell_length_b                   4.9929
_cell_formula_units_Z            4
_cell_length_c                   19.4340
_cell_volume                     2251.803
_database_code_amcsd             0019876
_exptl_crystal_density_diffrn    2.683
_cod_data_source_file            inputs/fixed/downloads/18/18381.cif
_cod_data_source_block           18381
_cod_original_cell_volume        2251.802
_cod_original_formula_sum        'Na.037 Ca3.946 Si9.223 Be2.811 Al.598 O28 H2'
_cod_database_code               9017555
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 0.08343 0.24779 0.15288 0.00925 0.01301
Ca 0.08343 0.24779 0.15288 0.98650 0.01301
SiT1 0.00000 0.77730 0.25000 1.00000 0.00880
BeT2 0.12480 0.81790 0.25000 1.00000 0.00920
SiT3 0.00000 0.72280 0.10419 0.70100 0.00800
BeT3 0.00000 0.72280 0.10419 0.40550 0.00800
SiT4 0.09465 0.50000 0.00000 0.41050 0.00780
AlT4 0.09465 0.50000 0.00000 0.29900 0.00780
SiT5 0.17020 0.00000 0.00000 1.00000 0.00980
SiT6 0.21404 0.85830 0.14362 1.00000 0.00903
O1 0.00000 0.57580 0.18238 1.00000 0.01050
O2 0.00000 0.03600 0.11158 1.00000 0.01290
O3 0.05771 0.59810 0.07017 1.00000 0.01400
O4 0.13117 0.23450 0.03488 1.00000 0.01430
O5 0.20825 0.86830 0.06049 1.00000 0.01400
O6 0.23340 0.55810 0.16530 1.00000 0.01190
O7 0.15449 0.93200 0.18001 1.00000 0.01210
O8 0.12110 0.49000 0.25000 1.00000 0.01210
O9 0.05832 0.95380 0.25000 1.00000 0.00940
H8 0.16270 0.45720 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019876
