#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/13/9001385.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_9001385
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 #36 from Jaguaracu
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1836
_journal_page_last               1856
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum
'Al0.48 Be2.52 Ca1.532 K Na0.048 O30 Si12 Y0.468'
_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                   10.342
_cell_length_b                   10.342
_cell_length_c                   13.777
_cell_volume                     1276.128
_database_code_amcsd             0001419
_exptl_crystal_density_diffrn    2.592
_cod_original_formula_sum
'Ca1.532 Y.468 Na.048 K Si12 (Al.48 Be2.52) O30'
_cod_database_code               9001385
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 0.05780 0.05780 0.06490 0.02890 0.00000 0.00000
KC 0.01820 0.01820 0.02160 0.00910 0.00000 0.00000
Si1 0.00770 0.01070 0.00780 0.00470 -0.00040 -0.00130
Al2 0.01040 0.01050 0.00830 0.00520 0.00000 0.00000
Be3 0.01040 0.01050 0.00830 0.00520 0.00000 0.00000
O1 0.03190 0.02060 0.00800 0.01230 0.00000 0.00000
O2 0.01680 0.02440 0.01970 0.01540 -0.00360 -0.00520
O3 0.01180 0.01290 0.01130 0.00650 0.00050 -0.00280
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 0.23572 0.38300 0.00460 Ca 0
YA 0.33333 0.66667 0.23572 0.11700 0.00460 Y 0
NaB 0.33333 0.66667 0.04990 0.01200 ? Na 0
KC 0.00000 0.00000 0.25000 1.00000 ? K 0
Si1 0.08132 0.33844 0.11249 1.00000 ? Si 0
Al2 0.00000 0.50000 0.25000 0.16000 ? Al 0
Be3 0.00000 0.50000 0.25000 0.84000 ? Be 0
O1 0.09460 0.38730 0.00000 1.00000 ? O 0
O2 0.19590 0.27790 0.13330 1.00000 ? O 0
O3 0.11580 0.47510 0.18210 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
;
2023-05-23T09:19:06+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 0001419
