#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017634.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_9017634
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: X-ray, T = 100 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
'Al3.756 Be0.244 Ca0.771 H1.69 Li0.413 Na0.229 O12 Si2'
_chemical_name_mineral           Bityite
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.445
_cell_angle_gamma                90
_cell_length_a                   5.0864
_cell_length_b                   8.8186
_cell_length_c                   19.1098
_cell_formula_units_Z            4
_cell_volume                     853.301
_database_code_amcsd             0020139
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    3.055
_cod_data_source_file            inputs/fixed/downloads/18/18541.cif
_cod_data_source_block           18541
_cod_original_formula_sum
'(Ca.771 Na.229) Li.413 Al3.756 Be.244 Si2 O12 H1.69'
_cod_database_code               9017634
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
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 -0.00033 0.09233 0.24941 0.77100 0.00780
Na -0.00033 0.09233 0.24941 0.22900 0.00780
LiM1 0.26900 0.75800 0.00000 0.41300 0.01800
AlM2 0.74815 0.91652 0.99922 1.00000 0.00400
AlM3 0.25504 0.08566 -0.00074 1.00000 0.00430
AlT1 0.46538 0.92604 0.14174 0.88300 0.00390
BeT1 0.46538 0.92604 0.14174 0.11700 0.00390
SiT2 0.53493 0.07566 0.85430 1.00000 0.00440
SiT3 0.45659 0.25580 0.14413 1.00000 0.00440
AlT4 0.54537 0.74504 0.85661 0.87300 0.00370
BeT4 0.54537 0.74504 0.85661 0.12700 0.00370
O1 0.96130 0.44260 0.05200 1.00000 0.00580
O11 0.04770 0.56190 0.93990 1.00000 0.00610
O2 0.39810 0.25310 0.05880 1.00000 0.00690
O22 0.61580 0.74880 0.94660 1.00000 0.00460
O3 0.36370 0.09620 0.17640 1.00000 0.00680
O33 0.64150 0.91850 0.82270 1.00000 0.00650
O4 0.27130 0.77670 0.16750 1.00000 0.00750
O44 0.71180 0.21780 0.83140 1.00000 0.00600
O5 0.29090 0.39060 0.17740 1.00000 0.00710
O55 0.73160 0.60340 0.82160 1.00000 0.00610
O6 0.45440 0.56740 0.04990 1.00000 0.00610
O66 0.55050 0.43490 0.94840 1.00000 0.00430
H1 0.36920 0.65470 0.06170 0.54000 0.10000
H2 0.44230 0.59440 0.09590 0.49000 0.10000
H3 0.64300 0.33880 0.94730 0.35000 0.10000
H4 0.62200 0.35430 0.92390 0.31000 0.10000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020139
