#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017557.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_9017557
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 12BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Baveno, Italy'
_chemical_formula_sum            'Al0.622 Be3.21 Ca3.745 H2 Na0.087 O28 Si9.168'
_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                   23.198
_cell_length_b                   4.9620
_cell_length_c                   19.4262
_cell_formula_units_Z            4
_cell_volume                     2236.120
_database_code_amcsd             0019878
_exptl_crystal_density_diffrn    2.689
_cod_data_source_file            inputs/fixed/downloads/18/18383.cif
_cod_data_source_block           18383
_cod_original_formula_sum        'Na.087 Ca3.745 Si9.168 Be3.21 Al.622 O28 H2'
_cod_database_code               9017557
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 0.08175 0.25780 0.15418 0.02175 -0.00120
Ca 0.08175 0.25780 0.15418 0.93625 -0.00120
SiT1 0.00000 0.77250 0.25000 1.00000 ?
BeT2 0.12410 0.82350 0.25000 1.00000 0.00300
SiT3 0.00000 0.72160 0.10338 0.39500 ?
BeT3 0.00000 0.72160 0.10338 0.60500 ?
SiT4 0.09309 0.50000 0.00000 0.68900 ?
AlT4 0.09309 0.50000 0.00000 0.31100 ?
SiT5 0.17006 0.00000 0.00000 1.00000 ?
SiT6 0.21372 0.86700 0.14452 1.00000 0.00020
O1 0.00000 0.57560 0.18213 1.00000 ?
O2 0.00000 0.03700 0.10820 1.00000 ?
O3 0.05742 0.59330 0.06836 1.00000 0.00560
O4 0.13069 0.24100 0.03210 1.00000 0.00130
O5 0.20770 0.87770 0.06124 1.00000 0.00040
O6 0.23307 0.56420 0.16577 1.00000 0.00140
O7 0.15426 0.94300 0.18014 1.00000 0.00100
O8 0.12103 0.49750 0.25000 1.00000 0.00110
O9 0.05789 0.95930 0.25000 1.00000 -0.00180
H8 0.16060 0.42800 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019878
