#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017633.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_9017633
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
'Al3.44 Be0.16 Ca0.74 H1.66 Li0.39 Na0.26 O12 Si2.29'
_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                 95.445
_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             0020138
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    3.040
_cod_data_source_file            inputs/fixed/downloads/18/18540.cif
_cod_data_source_block           18540
_cod_original_formula_sum
'(Ca.74 Na.26) Li.39 Al3.44 Si2.29 Be.16 O12 H1.66'
_cod_database_code               9017633
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 0.09233 0.25000 0.74000 0.00770
Na 0.00000 0.09233 0.25000 0.26000 0.00770
LiM1 0.25000 0.75000 0.00000 0.39000 0.02700
AlM2 0.74660 0.91560 0.99998 1.00000 0.00490
SiT1 0.46520 0.92506 0.14380 0.92500 0.00590
BeT1 0.46520 0.92506 0.14380 0.02000 0.00590
AlT2 0.45520 0.25546 0.14383 0.72000 0.00340
SiT2 0.45520 0.25546 0.14383 0.22000 0.00340
BeT2 0.45520 0.25546 0.14383 0.06000 0.00340
O1 0.95710 0.44070 0.05603 1.00000 0.00860
O2 0.39110 0.25170 0.05600 1.00000 0.00750
O3 0.36040 0.08850 0.17690 1.00000 0.00830
O4 0.28020 0.77970 0.16799 1.00000 0.00820
O5 0.27990 0.39320 0.17778 1.00000 0.00790
O6 0.45210 0.56590 0.05047 1.00000 0.00630
H1 0.36630 0.65590 0.06180 0.56000 0.07000
H2 0.44180 0.59430 0.09920 0.27000 0.07000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020138
