data_global
_chemical_name_mineral 'Carletonite'
loop_
_publ_author_name
'Chao G Y'
_journal_name_full 'American Mineralogist'
_journal_volume 57 
_journal_year 1972
_journal_page_first 765
_journal_page_last 778
_publ_section_title
;
 The crystal structure of carletonite, KNa4Ca4Si8O18(CO3)4(F,OH).H2O,
 a double-sheet silicate
;
_database_code_amcsd 0000287
_chemical_formula_sum 'Si7.748 Al.112 Ca3.76 K.882 Na3.658 C4 O31.373 F.41 H3.28'
_cell_length_a 13.178
_cell_length_b 13.178
_cell_length_c 16.695
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2899.249
_exptl_crystal_density_diffrn      2.408
_symmetry_space_group_name_H-M 'P 4/m b m'
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_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_
_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
O-H13 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