#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017567.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_9017567
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 29BAV
;
_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            'Al1.095 Be2.88 Ca3.966 H2 Na0.009 O28 Si9.025'
_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                   23.2066
_cell_length_b                   4.9960
_cell_length_c                   19.4373
_cell_formula_units_Z            4
_cell_volume                     2253.564
_database_code_amcsd             0019888
_exptl_crystal_density_diffrn    2.706
_cod_data_source_file            inputs/fixed/downloads/18/18393.cif
_cod_data_source_block           18393
_cod_original_formula_sum        'Na.009 Ca3.966 Si9.025 Be2.88 Al1.095 O28 H2'
_cod_database_code               9017567
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 0.08358 0.24703 0.15280 0.00225 0.01269
Ca 0.08358 0.24703 0.15280 0.99150 0.01269
SiT1 0.00000 0.77710 0.25000 1.00000 0.00829
BeT2 0.12482 0.81590 0.25000 1.00000 0.00930
SiT3 0.00000 0.72305 0.10413 0.56000 0.00880
BeT3 0.00000 0.72305 0.10413 0.44000 0.00880
SiT4 0.09471 0.50000 0.00000 0.45250 0.00750
AlT4 0.09471 0.50000 0.00000 0.54750 0.00750
SiT5 0.17021 0.00000 0.00000 1.00000 0.00968
SiT6 0.21409 0.85745 0.14361 1.00000 0.00865
O1 0.00000 0.57500 0.18243 1.00000 0.01030
O2 0.00000 0.03550 0.11164 1.00000 0.01260
O3 0.05747 0.59820 0.07027 1.00000 0.01480
O4 0.13104 0.23480 0.03515 1.00000 0.01400
O5 0.20829 0.86730 0.06048 1.00000 0.01380
O6 0.23337 0.55730 0.16539 1.00000 0.01190
O7 0.15439 0.93240 0.18002 1.00000 0.01230
O8 0.12114 0.48970 0.25000 1.00000 0.01190
O9 0.05842 0.95400 0.25000 1.00000 0.00970
H8 0.16250 0.44942 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019888
