#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001107.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_9001107
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 Moore, Sen Gupta, Schlemper
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1176
_journal_page_last               1189
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'C16 H14.8 K10.4 Na8.26 O202.96 Si54.16 Y24'
_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            2
_cell_length_a                   23.994
_cell_length_b                   23.994
_cell_length_c                   17.512
_cell_volume                     10081.869
_database_code_amcsd             0001129
_exptl_crystal_density_diffrn    2.538
_cod_original_cell_volume        10081.868
_cod_original_formula_sum        'Si54.16 O202.96 C16 Y24 K10.4 Na8.26 H14.8'
_cod_database_code               9001107
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_type_symbol
_atom_site_attached_hydrogens
Si1 0.24140 0.15100 0.41280 1.00000 Si 0
Si2 0.26970 0.06350 0.29450 1.00000 Si 0
Si3 0.21880 0.06300 0.13390 1.00000 Si 0
O1 0.23710 0.09350 0.36440 1.00000 O 0
O2 0.22350 0.06190 0.22640 1.00000 O 0
O3 0.30180 0.17800 0.40340 1.00000 O 0
O4 0.26820 0.09700 0.09580 1.00000 O 0
O5 0.32470 0.09580 0.26950 1.00000 O 0
O6 0.15950 0.08750 0.11600 1.00000 O 0
O7 0.19120 0.19120 0.38480 1.00000 O 0
O8 0.22970 0.13220 0.50000 1.00000 O 0
O9 0.28070 0.00000 0.32050 1.00000 O 0
O10 0.22000 0.00000 0.10330 1.00000 O 0
C1 0.40020 0.00000 0.15820 1.00000 C 0
O11 0.42610 0.04690 0.17130 1.00000 O 0
O12 0.35290 0.00000 0.13150 1.00000 O 0
C2 0.37090 0.09230 0.50000 1.00000 C 0
O13 0.35960 0.06930 0.43530 1.00000 O 0
O14 0.39320 0.14110 0.50000 1.00000 O 0
O-H1 0.24730 0.24730 0.50000 1.00000 O 1
OW1 0.12640 0.12640 0.27820 1.00000 O 0
OW2 0.50000 0.00000 0.00000 1.00000 O 0
Y1 0.35560 0.11520 0.14680 1.00000 Y 0
Y2 0.26790 0.16180 0.00000 1.00000 Y 0
K1 0.27040 0.00000 0.50000 1.00000 K 0
K2 0.30570 0.00000 0.00000 1.00000 K 0
Na1 0.50000 0.00000 0.25000 1.00000 Na 0
SiT1D 0.13360 0.13360 0.06220 0.38000 Si 0
SiT2D 0.09860 0.09860 0.09050 0.39000 Si 0
K1D 0.21580 0.21580 0.20570 0.30000 K 0
Na1D 0.41810 0.00000 0.39240 0.45000 Na 0
Na2D 0.39000 0.00000 0.35850 0.28000 Na 0
Na3D 0.00000 0.00000 0.00000 0.42000 Na 0
O-H1D 0.18590 0.18590 0.07720 0.49000 O 1
O-H2D 0.05320 0.05320 0.12700 0.30000 O 1
O-H3D 0.14410 0.10860 0.00000 0.13000 O 1
O4D 0.09830 0.09830 0.00000 0.54000 O 0
O-H5D 0.10360 0.00000 0.00000 0.36000 O 1
O-H6D 0.17330 0.17330 0.00000 0.50000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:03+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'
'OH1D' -> 'O-H1D'
'OH2D' -> 'O-H2D'
'OH3D' -> 'O-H3D'
'OH5D' -> 'O-H5D'
'OH6D' -> 'O-H6D'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001129
