#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001108.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_9001108
loop_
_publ_author_name
'Moore, P. B.'
'Sen Gupta, P. K.'
'Schlemper, E. O.'
'Merlino, S.'
_publ_section_title
;
 Ashcroftine, ca. K10Na10(Y,Ca)24(OH)4(CO3)16(Si56O140).16H2O, a
 structure with enormous polyanions
 Sample: investigated by Merlino
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1176
_journal_page_last               1189
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum
'C8 H9.1 B2.08 Ca1.72 K5 Na5.4 O103.36 Si25.92 Y10.28'
_chemical_name_mineral           Ashcroftine-(Y)
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.039
_cell_length_b                   24.039
_cell_length_c                   17.538
_cell_volume                     10134.746
_database_code_amcsd             0001130
_exptl_crystal_density_diffrn    2.498
_cod_original_cell_volume        10134.745
_cod_original_formula_sum
'Si25.92 O103.36 C8 (Y10.28 Ca1.72) K5 Na5.4 B2.08 H9.1'
_cod_database_code               9001108
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1 0.24170 0.15130 0.41270 1.00000 ? Si 0
Si2 0.26960 0.06370 0.29400 1.00000 ? Si 0
Si3 0.21860 0.06310 0.13380 1.00000 ? Si 0
O1 0.23680 0.09430 0.36340 1.00000 ? O 0
O2 0.22470 0.06220 0.22560 1.00000 0.13130 O 0
O3 0.30160 0.17840 0.40250 1.00000 0.11050 O 0
O4 0.26840 0.09610 0.09500 1.00000 ? O 0
O5 0.32540 0.09520 0.27000 1.00000 ? O 0
O6 0.15910 0.08850 0.11530 1.00000 ? O 0
O7 0.19050 0.19050 0.38390 1.00000 ? O 0
O8 0.22930 0.13200 0.50000 1.00000 0.03120 O 0
O9 0.28110 0.00000 0.32150 1.00000 0.07700 O 0
O10 0.21890 0.00000 0.10140 1.00000 ? O 0
C1 0.40270 0.00000 0.15740 1.00000 ? C 0
O11 0.42710 0.04680 0.16980 1.00000 ? O 0
O12 0.35180 0.00000 0.13200 1.00000 ? O 0
C2 0.37090 0.09190 0.50000 1.00000 ? C 0
O13 0.35900 0.06860 0.43610 1.00000 ? O 0
O14 0.39440 0.13980 0.50000 1.00000 ? O 0
O-H1 0.24750 0.24750 0.50000 1.00000 ? O 1
OW1 0.12850 0.12850 0.27840 1.00000 ? O 0
OW2 0.50000 0.00000 0.00000 1.00000 ? O 0
Y1 0.35590 0.11450 0.14650 0.89000 ? Y 0
Ca1 0.35590 0.11450 0.14650 0.11000 ? Ca 0
Y2 0.26770 0.16160 0.00000 0.79000 ? Y 0
Ca2 0.26770 0.16160 0.00000 0.21000 ? Ca 0
K1 0.26960 0.00000 0.50000 1.00000 ? K 0
K2 0.30550 0.00000 0.00000 1.00000 ? K 0
Na1 0.50000 0.00000 0.25000 1.00000 ? Na 0
SiT1D 0.13440 0.13440 0.06750 0.20000 0.02230 Si 0
BT1D 0.13440 0.13440 0.06750 0.52000 0.02230 B 0
SiT2D 0.09860 0.09860 0.09010 0.28000 0.02580 Si 0
K1D 0.21460 0.21460 0.20890 0.25000 ? K 0
Na1D 0.42100 0.00000 0.39460 0.50000 ? Na 0
Na2D 0.39020 0.00000 0.36110 0.50000 ? Na 0
Na3D 0.00000 0.00000 0.03220 0.40000 0.02660 Na 0
O-H1D 0.18350 0.18350 0.07460 0.61000 ? O 1
O-H2D 0.05450 0.05450 0.12380 0.28000 ? O 1
O-H3D 0.14260 0.11240 0.00000 0.31000 0.07900 O 1
O4D 0.09480 0.09480 0.00000 0.63000 0.06230 O 0
O-H5D 0.10990 0.00000 0.00000 0.66000 ? O 1
O-H6D 0.17760 0.17760 0.00000 0.49000 ? O 1
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
;
2023-05-23T09:19:40+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:56+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001130
