#------------------------------------------------------------------------------
#$Date: 2024-01-03 19:00:01 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017635.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_9017635
loop_
_publ_author_name
'Gatta, G. D.'
'Nenert, G.'
'Guastella, G.'
'Lotti, P.'
'Guastoni, A.'
'Rizzato, S.'
_publ_section_title
;
 A single-crystal neutron and X-ray diffraction study of a Li,Be-bearing brittle mica
 Note: Neutron, T = 20 K
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              55
_journal_page_last               72
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'the Harding pegmatite, Picuris Range, New Mexico, USA'
_chemical_formula_sum
'Al3.864 Be0.16 Ca0.81 H1.672 Li0.291 Na0.19 O12 Si1.904'
_chemical_name_mineral           Bityite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.459
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0590
_cell_length_b                   8.7909
_cell_length_c                   19.0176
_cell_volume                     841.937
_database_code_amcsd             0020140
_diffrn_ambient_temperature      20
_exptl_crystal_density_diffrn    3.090
_cod_data_source_file            inputs/fixed/downloads/18/18542.cif
_cod_data_source_block           18542
_cod_original_formula_sum
'(Ca.81 Na.19) Li.291 Al3.864 Si1.904 Be.16 O12 H1.672'
_cod_database_code               9017635
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
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
Ca 0.00000 0.09240 0.25000 0.81000 0.00760
Na 0.00000 0.09240 0.25000 0.19000 0.00760
LiM1 0.25000 0.75000 0.00000 0.29100 0.00300
AlM2 0.74650 0.91540 0.99970 1.00000 0.00310
AlT1 0.46540 0.92510 0.14400 0.48000 0.00330
SiT1 0.46540 0.92510 0.14400 0.50000 0.00330
BeT1 0.46540 0.92510 0.14400 0.02000 0.00330
AlT2 0.45540 0.25510 0.14400 0.45200 0.00240
SiT2 0.45540 0.25510 0.14400 0.45200 0.00240
BeT2 0.45540 0.25510 0.14400 0.06000 0.00240
O1 0.95655 0.44037 0.05592 1.00000 0.00610
O2 0.39055 0.25211 0.05585 1.00000 0.00590
O3 0.36028 0.08880 0.17679 1.00000 0.00710
O4 0.28033 0.77942 0.16820 1.00000 0.00660
O5 0.28007 0.39346 0.17817 1.00000 0.00630
O6 0.45186 0.56632 0.05081 1.00000 0.00560
H1 0.06180 0.36630 0.65590 0.56200 0.02800
H2 0.09920 0.44180 0.59430 0.27400 0.03400
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-01-03T19:00:00+02:00
;
 Corrected atom-site coordinates after consulting the updated version of AMCSD
 entry 0020140. Added the _cell_formula_units_Z data item.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020140
