#------------------------------------------------------------------------------
#$Date: 2023-05-28 15:36:49 +0200 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/13/9001382.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_9001382
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 #33 from Tittling
 Note: U(1,2) of WatB/NaB/KC 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
'Al0.729 Be2.271 Ca1.968 H4.48 K Na0.24 O30.72 Si12 Y0.032'
_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                   10.404
_cell_length_b                   10.404
_cell_length_c                   13.825
_cell_volume                     1295.975
_database_code_amcsd             0001416
_exptl_crystal_density_diffrn    2.561
_cod_original_cell_volume        1295.974
_cod_original_formula_sum
'Ca1.968 Y.032 Na.24 O30.72 K Si12 (Al.729 Be2.271) H4.48'
_cod_database_code               9001382
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
NaB 0.04270 0.04270 0.09000 0.02135 0.00000 0.00000
WatB 0.04270 0.04270 0.09000 0.02135 0.00000 0.00000
KC 0.01830 0.01830 0.02040 0.00915 0.00000 0.00000
Si1 0.00870 0.01030 0.00730 0.00470 -0.00030 -0.00070
Al2 0.00980 0.00930 0.00810 0.00490 0.00000 0.00000
Be2 0.00980 0.00930 0.00810 0.00490 0.00000 0.00000
O1 0.02980 0.02080 0.00680 0.01290 0.00000 0.00000
O2 0.01690 0.02300 0.01620 0.01450 -0.00220 -0.00240
O3 0.01310 0.01250 0.01120 0.00700 -0.00060 -0.00240
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 0.24100 0.49200 0.01540 Ca 0
YA 0.33333 0.66667 0.24100 0.00800 0.01540 Y 0
NaB 0.33333 0.66667 0.03490 0.06000 ? Na 0
WatB 0.33333 0.66667 0.03490 0.18000 ? O 2
KC 0.00000 0.00000 0.25000 1.00000 ? K 0
Si1 0.08168 0.33625 0.11257 1.00000 ? Si 0
Al2 0.00000 0.50000 0.25000 0.24300 ? Al 0
Be2 0.00000 0.50000 0.25000 0.75700 ? Be 0
O1 0.09460 0.38300 0.00000 1.00000 ? O 0
O2 0.19510 0.27590 0.13400 1.00000 ? O 0
O3 0.11540 0.47290 0.18040 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 0001416
