#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017563.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_9017563
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 23BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Oresco, Val Vigeddo, Italy'
_chemical_formula_sum            'Al1.301 Be2.701 Ca4 H2 Na0.012 O28 Si8.989'
_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                   23.197
_cell_length_b                   4.9847
_cell_length_c                   19.416
_cell_formula_units_Z            4
_cell_volume                     2245.074
_database_code_amcsd             0019884
_exptl_crystal_density_diffrn    2.729
_cod_data_source_file            inputs/fixed/downloads/18/18389.cif
_cod_data_source_block           18389
_cod_original_formula_sum        'Na.012 Ca4 Si8.989 Be2.701 Al1.301 O28 H2'
_cod_database_code               9017563
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 0.08300 0.25060 0.15317 0.00300 0.01190
Ca 0.08300 0.25060 0.15317 0.99975 0.01190
SiT1 0.00000 0.77560 0.25000 1.00000 0.00770
BeT2 0.12510 0.81960 0.25000 1.00000 0.00500
SiT3 0.00000 0.72120 0.10402 0.64950 0.00700
BeT3 0.00000 0.72120 0.10402 0.35050 0.00700
SiT4 0.09423 0.50000 0.00000 0.34500 0.00670
AlT4 0.09423 0.50000 0.00000 0.65050 0.00670
SiT5 0.17016 0.00000 0.00000 1.00000 0.00980
SiT6 0.21386 0.86030 0.14393 1.00000 0.00830
O1 0.00000 0.57550 0.18310 1.00000 0.00920
O2 0.00000 0.03820 0.11080 1.00000 0.01290
O3 0.05737 0.59420 0.06987 1.00000 0.01120
O4 0.13128 0.23600 0.03429 1.00000 0.01280
O5 0.20816 0.86980 0.06059 1.00000 0.01260
O6 0.23354 0.56010 0.16556 1.00000 0.01090
O7 0.15479 0.93460 0.17973 1.00000 0.01070
O8 0.12050 0.49200 0.25000 1.00000 0.00940
O9 0.05850 0.95500 0.25000 1.00000 0.01020
H8 0.16010 0.42400 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019884
