#------------------------------------------------------------------------------
#$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000278.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_9000278
loop_
_publ_author_name
'Chao, G. Y.'
_publ_section_title
;
 The crystal structure of carletonite, KNa4Ca4Si8O18(CO3)4(F,OH).H2O,
 a double-sheet silicate
;
_journal_name_full               'American Mineralogist'
_journal_page_first              765
_journal_page_last               778
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum
'C4 H4.59 Al0.112 Ca3.76 F0.41 K0.882 Na3.658 O31.373 Si7.748'
_chemical_name_mineral           Carletonite
_space_group_IT_number           127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.178
_cell_length_b                   13.178
_cell_length_c                   16.695
_cell_volume                     2899.248
_database_code_amcsd             0000287
_exptl_crystal_density_diffrn    2.411
_cod_original_cell_volume        2899.249
_cod_original_formula_sum
'Si7.748 Al.112 Ca3.76 K.882 Na3.658 C4 O31.373 F.41 H4.59'
_cod_database_code               9000278
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
1/2+y,1/2+x,-z
y,-x,-z
-y,x,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
x,y,-z
-x,-y,z
1/2+y,1/2+x,z
1/2-y,1/2-x,-z
-y,x,-z
y,-x,z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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
Si1 0.00897 0.01091 0.01130 -0.00246 -0.00134 -0.00245
Si2 0.01003 0.00924 0.01200 0.00185 -0.00045 0.00123
Al2 0.01003 0.00924 0.01200 0.00185 -0.00045 0.00123
Ca 0.00862 0.00845 0.01031 -0.00018 -0.00022 0.00000
K 0.02560 0.02560 0.03205 0.00000 0.00000 0.00000
Na1 0.01214 0.01214 0.02160 0.00000 0.00000 0.00000
Na2 0.02173 0.02173 0.02528 -0.02252 -0.01449 0.01449
Na3 0.01944 0.01944 0.01144 -0.01152 0.00000 0.00000
C1 0.01346 0.01504 0.01638 0.00334 0.00000 0.00000
C2 0.02261 0.02261 0.02542 -0.00132 0.00189 -0.00189
O1 0.02833 0.02622 0.02584 0.00282 0.00312 -0.00959
O2 0.02164 0.01821 0.02203 0.00018 -0.00546 0.00145
O3 0.01390 0.01496 0.01949 -0.00070 -0.00134 -0.00089
O4 0.01900 0.01900 0.01723 -0.00079 -0.00669 0.00669
O5 0.02059 0.02059 0.02499 -0.00554 0.00022 -0.00022
O6 0.02419 0.02076 0.02287 -0.00607 0.00000 0.00000
O7 0.01900 0.01460 0.01384 0.00352 0.00011 -0.00078
O8 0.01540 0.01540 0.02429 -0.00801 0.00780 -0.00780
O9 0.01355 0.03950 0.01214 0.00396 0.00000 0.00000
O10 0.01284 0.01196 0.02838 -0.00176 0.00580 -0.00791
Wat11 0.05243 0.05243 0.04208 0.00000 0.00000 0.00000
Wat12 0.10927 0.10927 0.13400 -0.08384 0.00000 0.00000
OH13 0.01443 0.01443 0.02104 0.00000 0.00000 0.00000
F13 0.01443 0.01443 0.02104 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1 0.07310 0.26440 0.40770 0.96500
Si2 0.21620 0.11890 0.30770 0.97200
Al2 0.21620 0.11890 0.30770 0.02800
Ca 0.06040 0.17730 0.14160 0.94000
K 0.50000 0.00000 0.29620 0.88200
Na1 0.00000 0.00000 0.27540 0.92300
Na2 0.13990 0.63990 0.14240 0.90500
Na3 0.22270 0.27730 0.00000 0.92500
C1 0.21270 0.05720 0.00000 1.00000
C2 0.11970 0.38030 0.16740 1.00000
O1 0.14750 0.18070 0.37220 1.00000
O2 0.27180 0.03080 0.35590 1.00000
O3 0.15170 0.07830 0.23570 1.00000
O4 0.30720 0.19280 0.27760 1.00000
O5 0.12510 0.37490 0.40200 1.00000
O6 0.05090 0.23580 0.50000 1.00000
O7 0.21100 0.10460 0.06740 0.97000
O8 0.18340 0.31660 0.13600 0.98400
O9 0.03890 0.21460 0.00000 0.96900
O10 0.03060 0.34970 0.18250 0.91300
Wat11 0.00000 0.00000 0.41570 0.79100
Wat12 0.44520 0.05480 0.00000 0.55400
O-H13 0.00000 0.00000 0.11790 0.59000
F13 0.00000 0.00000 0.11790 0.41000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000287