#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017575.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_9017575
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 40BAV
;
_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            'Al1.02 Be2.942 Ca3.932 H2 Na0.03 O28 Si9.038'
_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                   23.1895
_cell_length_b                   4.9725
_cell_length_c                   19.4488
_cell_formula_units_Z            4
_cell_volume                     2242.637
_database_code_amcsd             0019896
_exptl_crystal_density_diffrn    2.713
_cod_data_source_file            inputs/fixed/downloads/18/18401.cif
_cod_data_source_block           18401
_cod_original_formula_sum        'Na.03 Ca3.932 Si9.038 Be2.942 Al1.02 O28 H2'
_cod_database_code               9017575
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 0.08215 0.25394 0.15377 0.00750 0.01369
Ca 0.08215 0.25394 0.15377 0.98300 0.01369
SiT1 0.00000 0.77210 0.25000 1.00000 0.00900
BeT2 0.12437 0.82080 0.25000 1.00000 0.00630
SiT3 0.00000 0.72010 0.10421 0.52900 0.00950
BeT3 0.00000 0.72010 0.10421 0.47100 0.00950
SiT4 0.09375 0.50000 0.00000 0.49000 0.00700
AlT4 0.09375 0.50000 0.00000 0.51000 0.00700
SiT5 0.17016 0.00000 0.00000 1.00000 0.00972
SiT6 0.21392 0.86269 0.14405 1.00000 0.00865
O1 0.00000 0.57290 0.18240 1.00000 0.01130
O2 0.00000 0.03540 0.10949 1.00000 0.01450
O3 0.05753 0.59550 0.06913 1.00000 0.01510
O4 0.13086 0.23870 0.03381 1.00000 0.01470
O5 0.20814 0.87350 0.06087 1.00000 0.01390
O6 0.23313 0.56020 0.16560 1.00000 0.01230
O7 0.15435 0.93940 0.18036 1.00000 0.01250
O8 0.12132 0.49390 0.25000 1.00000 0.01210
O9 0.05801 0.95540 0.25000 1.00000 0.00930
H8 0.16170 0.43000 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019896
