#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017558.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_9017558
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 13BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Londonderry, West Australia'
_chemical_formula_sum            'Al1.499 Be2.49 Ca3.953 H2 Na0.036 O28 Si9.011'
_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                   23.2164
_cell_length_b                   5.0023
_cell_length_c                   19.4447
_cell_formula_units_Z            4
_cell_volume                     2258.218
_database_code_amcsd             0019879
_exptl_crystal_density_diffrn    2.721
_cod_data_source_file            inputs/fixed/downloads/18/18384.cif
_cod_data_source_block           18384
_cod_original_formula_sum        'Na.036 Ca3.953 Si9.011 Be2.49 Al1.499 O28 H2'
_cod_database_code               9017558
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 0.24639 0.15279 0.00900 0.01325
Ca 0.08358 0.24639 0.15279 0.98825 0.01325
SiT1 0.00000 0.77740 0.25000 1.00000 0.00930
BeT2 0.12475 0.81580 0.25000 1.00000 0.00970
SiT3 0.00000 0.72300 0.10435 0.75500 0.00980
BeT3 0.00000 0.72300 0.10435 0.24500 0.00980
SiT4 0.09492 0.50000 0.00000 0.25050 0.00870
AlT4 0.09492 0.50000 0.00000 0.74950 0.00870
SiT5 0.17026 0.00000 0.00000 1.00000 0.01000
SiT6 0.21409 0.85757 0.14342 1.00000 0.00931
O1 0.00000 0.57540 0.18265 1.00000 0.01050
O2 0.00000 0.03630 0.11202 1.00000 0.01370
O3 0.05767 0.59800 0.07061 1.00000 0.01510
O4 0.13135 0.23280 0.03539 1.00000 0.01440
O5 0.20829 0.86690 0.06028 1.00000 0.01410
O6 0.23342 0.55750 0.16511 1.00000 0.01300
O7 0.15456 0.93170 0.18005 1.00000 0.01330
O8 0.12100 0.49030 0.25000 1.00000 0.01270
O9 0.05849 0.95370 0.25000 1.00000 0.01060
H8 0.16200 0.44200 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019879
