#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017554.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_9017554
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 7BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Ilimaussaq, Kangerluarsuk Fjord, Greenland'
_chemical_formula_sum            'Al1.481 Be2.46 Ca3.917 H2 Na0.024 O28 Si9.059'
_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                   23.2028
_cell_length_b                   4.9805
_cell_length_c                   19.4290
_cell_formula_units_Z            4
_cell_volume                     2245.245
_database_code_amcsd             0019875
_exptl_crystal_density_diffrn    2.734
_cod_data_source_file            inputs/fixed/downloads/18/18380.cif
_cod_data_source_block           18380
_cod_original_cell_volume        2245.246
_cod_original_formula_sum        'Na.024 Ca3.917 Si9.059 Be2.46 Al1.481 O28 H2'
_cod_database_code               9017554
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 0.08264 0.25225 0.15336 0.00600 0.01283
Ca 0.08264 0.25225 0.15336 0.97925 0.01283
SiT1 0.00000 0.77468 0.25000 1.00000 0.00850
BeT2 0.12434 0.82130 0.25000 1.00000 0.01060
SiT3 0.00000 0.72113 0.10437 0.77000 0.00870
BeT3 0.00000 0.72113 0.10437 0.23000 0.00870
SiT4 0.09400 0.50000 0.00000 0.25950 0.00710
AlT4 0.09400 0.50000 0.00000 0.74050 0.00710
SiT5 0.17025 0.00000 0.00000 1.00000 0.00960
SiT6 0.21395 0.86185 0.14400 1.00000 0.00858
O1 0.00000 0.57460 0.18229 1.00000 0.00990
O2 0.00000 0.03640 0.10970 1.00000 0.01290
O3 0.05766 0.59570 0.06957 1.00000 0.01470
O4 0.13101 0.23690 0.03407 1.00000 0.01450
O5 0.20826 0.87180 0.06072 1.00000 0.01390
O6 0.23320 0.56030 0.16554 1.00000 0.01200
O7 0.15437 0.93810 0.18009 1.00000 0.01260
O8 0.12121 0.49350 0.25000 1.00000 0.01160
O9 0.05806 0.95600 0.25000 1.00000 0.00930
H8 0.16190 0.44100 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019875
