#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017553.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_9017553
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 2ABAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Rincon, San Diego County, California'
_chemical_formula_sum            'Al1.179 Be2.811 Ca3.94 H2 Na0.05 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                   23.2080
_cell_length_b                   4.9833
_cell_length_c                   19.4266
_cell_formula_units_Z            4
_cell_volume                     2246.733
_database_code_amcsd             0019874
_exptl_crystal_density_diffrn    2.718
_cod_data_source_file            inputs/fixed/downloads/18/18379.cif
_cod_data_source_block           18379
_cod_original_formula_sum        'Na.05 Ca3.94 Si9.01 Be2.811 Al1.179 O28 H2'
_cod_database_code               9017553
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 0.08316 0.25083 0.15316 0.01250 0.01349
Ca 0.08316 0.25083 0.15316 0.98500 0.01349
SiT1 0.00000 0.77620 0.25000 1.00000 0.00860
BeT2 0.12460 0.81880 0.25000 1.00000 0.00740
SiT3 0.00000 0.72240 0.10362 0.59450 0.00830
BeT3 0.00000 0.72240 0.10362 0.40550 0.00830
SiT4 0.09415 0.50000 0.00000 0.41050 0.00650
AlT4 0.09415 0.50000 0.00000 0.58950 0.00650
SiT5 0.17025 0.00000 0.00000 1.00000 0.00990
SiT6 0.21413 0.85950 0.14428 1.00000 0.00859
O1 0.00000 0.57570 0.18208 1.00000 0.00980
O2 0.00000 0.03660 0.11016 1.00000 0.01270
O3 0.05747 0.59720 0.06905 1.00000 0.01440
O4 0.13055 0.23940 0.03389 1.00000 0.01430
O5 0.20832 0.87020 0.06111 1.00000 0.01390
O6 0.23315 0.55830 0.16618 1.00000 0.01150
O7 0.15428 0.93490 0.18009 1.00000 0.01210
O8 0.12108 0.49190 0.25000 1.00000 0.01130
O9 0.05802 0.95550 0.25000 1.00000 0.00870
H8 0.16270 0.45900 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019874
