#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017576.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_9017576
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 41BAV
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              213
_journal_page_last               239
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Ekaterinburg (near), Ural, Russia'
_chemical_formula_sum            'Al1.5 Be2.503 Ca3.989 H2 Na0.015 O28 Si8.997'
_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                   23.1961
_cell_length_b                   4.9937
_cell_length_c                   19.4296
_cell_formula_units_Z            4
_cell_volume                     2250.615
_database_code_amcsd             0019897
_exptl_crystal_density_diffrn    2.733
_cod_data_source_file            inputs/fixed/downloads/18/18402.cif
_cod_data_source_block           18402
_cod_original_formula_sum        'Na.015 Ca3.989 Si8.997 Be2.503 Al1.5 O28 H2'
_cod_database_code               9017576
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 0.08367 0.24620 0.15286 0.00375 0.01080
Ca 0.08367 0.24620 0.15286 0.99725 0.01080
SiT1 0.00000 0.77730 0.25000 1.00000 0.00710
BeT2 0.12500 0.81510 0.25000 1.00000 0.00610
SiT3 0.00000 0.72110 0.10440 0.74850 0.00660
BeT3 0.00000 0.72110 0.10440 0.25150 0.00660
SiT4 0.09468 0.50000 0.00000 0.25000 0.00660
AlT4 0.09468 0.50000 0.00000 0.75000 0.00660
SiT5 0.17044 0.00000 0.00000 1.00000 0.00790
SiT6 0.21420 0.85620 0.14357 1.00000 0.00690
O1 0.00000 0.57500 0.18240 1.00000 0.01000
O2 0.00000 0.03560 0.11200 1.00000 0.01170
O3 0.05735 0.59820 0.07057 1.00000 0.01360
O4 0.13109 0.23390 0.03546 1.00000 0.01240
O5 0.20812 0.86540 0.06044 1.00000 0.01140
O6 0.23336 0.55580 0.16547 1.00000 0.00990
O7 0.15447 0.93100 0.18009 1.00000 0.01000
O8 0.12090 0.48980 0.25000 1.00000 0.01010
O9 0.05870 0.95250 0.25000 1.00000 0.00720
H8 0.16030 0.42000 0.25000 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019897
