#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017566.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_9017566
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 28BAV
;
_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            'Al1.867 Be2.15 Ca4 H2 Na0.006 O28 Si8.983'
_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                   23.2074
_cell_length_b                   5.0098
_cell_length_c                   19.4477
_cell_formula_units_Z            4
_cell_volume                     2261.076
_database_code_amcsd             0019887
_exptl_crystal_density_diffrn    2.739
_cod_data_source_file            inputs/fixed/downloads/18/18392.cif
_cod_data_source_block           18392
_cod_original_formula_sum        'Na.006 Ca4 Si8.983 Be2.15 Al1.867 O28 H2'
_cod_database_code               9017566
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 0.08398 0.24394 0.15248 0.00150 0.01172
Ca 0.08398 0.24394 0.15248 1.00000 0.01172
SiT1 0.00000 0.77850 0.25000 1.00000 0.00830
BeT2 0.12505 0.81360 0.25000 1.00000 0.00980
SiT3 0.00000 0.72301 0.10448 0.92500 0.00830
BeT3 0.00000 0.72301 0.10448 0.07500 0.00830
SiT4 0.09541 0.50000 0.00000 0.06650 0.00810
AlT4 0.09541 0.50000 0.00000 0.93350 0.00810
SiT5 0.17026 0.00000 0.00000 1.00000 0.00938
SiT6 0.21413 0.85503 0.14315 1.00000 0.00878
O1 0.00000 0.57550 0.18293 1.00000 0.01000
O2 0.00000 0.03540 0.11329 1.00000 0.01270
O3 0.05763 0.59980 0.07138 1.00000 0.01400
O4 0.13145 0.23110 0.03606 1.00000 0.01310
O5 0.20825 0.86420 0.05994 1.00000 0.01320
O6 0.23358 0.55560 0.16475 1.00000 0.01150
O7 0.15463 0.92910 0.17986 1.00000 0.01200
O8 0.12109 0.48790 0.25000 1.00000 0.01230
O9 0.05870 0.95230 0.25000 1.00000 0.01010
H8 0.16240 0.44800 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019887
