#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017569.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_9017569
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 32BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Marsikov, Schinderhubel 1, Czech Republic'
_chemical_formula_sum            'Al1.105 Be2.885 Ca3.977 H2 Na0.014 O28 Si9.01'
_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                   23.1995
_cell_length_b                   4.9743
_cell_length_c                   19.4255
_cell_formula_units_Z            4
_cell_volume                     2241.727
_database_code_amcsd             0019890
_exptl_crystal_density_diffrn    2.722
_cod_data_source_file            inputs/fixed/downloads/18/18395.cif
_cod_data_source_block           18395
_cod_original_cell_volume        2241.728
_cod_original_formula_sum        'Na.014 Ca3.977 Si9.01 Be2.885 Al1.105 O28 H2'
_cod_database_code               9017569
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 0.08269 0.25323 0.15349 0.00350 0.01248
Ca 0.08269 0.25323 0.15349 0.99425 0.01248
SiT1 0.00000 0.77480 0.25000 1.00000 0.00740
BeT2 0.12453 0.82060 0.25000 1.00000 0.00900
SiT3 0.00000 0.72180 0.10384 0.55750 0.00760
BeT3 0.00000 0.72180 0.10384 0.44250 0.00760
SiT4 0.09378 0.50000 0.00000 0.44750 0.00650
AlT4 0.09378 0.50000 0.00000 0.55250 0.00650
SiT5 0.17030 0.00000 0.00000 1.00000 0.00900
SiT6 0.21400 0.86186 0.14435 1.00000 0.00779
O1 0.00000 0.57480 0.18221 1.00000 0.00940
O2 0.00000 0.03650 0.10951 1.00000 0.01190
O3 0.05758 0.59590 0.06888 1.00000 0.01340
O4 0.13074 0.23930 0.03352 1.00000 0.01410
O5 0.20825 0.87240 0.06123 1.00000 0.01370
O6 0.23303 0.55970 0.16607 1.00000 0.01100
O7 0.15429 0.93800 0.18013 1.00000 0.01100
O8 0.12109 0.49380 0.25000 1.00000 0.01090
O9 0.05811 0.95640 0.25000 1.00000 0.00830
H8 0.16250 0.45540 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019890
