#------------------------------------------------------------------------------
#$Date: 2023-05-28 15:36:49 +0200 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/13/9001383.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_9001383
loop_
_publ_author_name
'Hawthorne, F. C.'
'Kimata, M.'
'Cerny, P.'
'Ball, N. A.'
'Rossman, G. R.'
'Grice, J. D.'
_publ_section_title
;
 The crystal chemistry of the milarite-group minerals
 sample #35 from east Siberia
 Note: U(1,2) of WatB/NaB changed to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1836
_journal_page_last               1856
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum            'Al0.54 Be2.46 Ca2 H8 K Na0.448 O30.92 Si12'
_chemical_name_mineral           Milarite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.415
_cell_length_b                   10.415
_cell_length_c                   13.763
_cell_volume                     1292.892
_database_code_amcsd             0001417
_exptl_crystal_density_diffrn    2.584
_cod_original_formula_sum        'Ca2 O30.92 Na.448 K Si12 (Al.54 Be2.46) H8'
_cod_database_code               9001383
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
WatB 0.03610 0.03610 0.12140 0.01805 0.00000 0.00000
NaB 0.03610 0.03610 0.12140 0.01805 0.00000 0.00000
KC 0.01860 0.01860 0.01960 0.00930 0.00000 0.00000
Si1 0.00950 0.01120 0.00690 0.00520 -0.00060 -0.00110
Al2 0.00800 0.00790 0.00830 0.00400 0.00000 0.00000
Be2 0.00800 0.00790 0.00830 0.00400 0.00000 0.00000
O1 0.03320 0.02340 0.00730 0.01460 0.00000 0.00000
O2 0.01900 0.02560 0.01720 0.01590 -0.00330 -0.00450
O3 0.01570 0.01320 0.01120 0.00820 -0.00020 -0.00300
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
CaA 0.33333 0.66667 0.23720 0.50000 0.01590 Ca 0
WatB 0.33333 0.66667 0.02500 0.23000 ? O 2
NaB 0.33333 0.66667 0.02500 0.11200 ? Na 0
KC 0.00000 0.00000 0.25000 1.00000 ? K 0
Si1 0.07988 0.33542 0.11324 1.00000 ? Si 0
Al2 0.00000 0.50000 0.25000 0.18000 ? Al 0
Be2 0.00000 0.50000 0.25000 0.82000 ? Be 0
O1 0.09290 0.38220 0.00000 1.00000 ? O 0
O2 0.19390 0.27580 0.13470 1.00000 ? O 0
O3 0.11420 0.47270 0.18070 1.00000 ? O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:19:05+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001417
