data_global
_chemical_name_mineral 'Ashcroftine-(Y)'
loop_
_publ_author_name
'Moore P B'
'Sen Gupta P K'
'Schlemper E O'
'Merlino S'
_journal_name_full 'American Mineralogist'
_journal_volume 72 
_journal_year 1987
_journal_page_first 1176
_journal_page_last 1189
_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
;
_database_code_amcsd 0001129
_chemical_formula_sum 'Si54.16 O202.96 C16 Y24 K10.4 Na8.26 H14.8'
_cell_length_a 23.994
_cell_length_b 23.994
_cell_length_c 17.512
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 10081.868
_exptl_crystal_density_diffrn      2.538
_symmetry_space_group_name_H-M 'I 4/m m m'
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
Si1   0.24140   0.15100   0.41280   1.00000
Si2   0.26970   0.06350   0.29450   1.00000
Si3   0.21880   0.06300   0.13390   1.00000
O1   0.23710   0.09350   0.36440   1.00000
O2   0.22350   0.06190   0.22640   1.00000
O3   0.30180   0.17800   0.40340   1.00000
O4   0.26820   0.09700   0.09580   1.00000
O5   0.32470   0.09580   0.26950   1.00000
O6   0.15950   0.08750   0.11600   1.00000
O7   0.19120   0.19120   0.38480   1.00000
O8   0.22970   0.13220   0.50000   1.00000
O9   0.28070   0.00000   0.32050   1.00000
O10   0.22000   0.00000   0.10330   1.00000
C1   0.40020   0.00000   0.15820   1.00000
O11   0.42610   0.04690   0.17130   1.00000
O12   0.35290   0.00000   0.13150   1.00000
C2   0.37090   0.09230   0.50000   1.00000
O13   0.35960   0.06930   0.43530   1.00000
O14   0.39320   0.14110   0.50000   1.00000
O-H1   0.24730   0.24730   0.50000   1.00000
OW1   0.12640   0.12640   0.27820   1.00000
OW2   0.50000   0.00000   0.00000   1.00000
Y1   0.35560   0.11520   0.14680   1.00000
Y2   0.26790   0.16180   0.00000   1.00000
K1   0.27040   0.00000   0.50000   1.00000
K2   0.30570   0.00000   0.00000   1.00000
Na1   0.50000   0.00000   0.25000   1.00000
SiT1D   0.13360   0.13360   0.06220   0.38000
SiT2D   0.09860   0.09860   0.09050   0.39000
K1D   0.21580   0.21580   0.20570   0.30000
Na1D   0.41810   0.00000   0.39240   0.45000
Na2D   0.39000   0.00000   0.35850   0.28000
Na3D   0.00000   0.00000   0.00000   0.42000
O-H1D   0.18590   0.18590   0.07720   0.49000
O-H2D   0.05320   0.05320   0.12700   0.30000
O-H3D   0.14410   0.10860   0.00000   0.13000
O4D   0.09830   0.09830   0.00000   0.54000
O-H5D   0.10360   0.00000   0.00000   0.36000
O-H6D   0.17330   0.17330   0.00000   0.50000
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 0.02290 0.00960 0.00800 0.00260 -0.00090 -0.00310
Si2 0.03770 0.00840 0.01010 -0.00280 0.00600 -0.00190
Si3 0.03200 0.00970 0.01330 -0.00130 0.00010 0.00050
O1 0.04670 0.02070 0.01000 -0.00100 0.01240 -0.01320
O2 0.04080 0.02750 0.01020 -0.00610 0.00190 -0.00170
O3 0.01720 0.01990 0.02460 0.00790 0.00020 -0.00740
O4 0.02660 0.01840 0.02020 0.00120 -0.00140 0.00490
O5 0.02560 0.01900 0.01730 -0.00500 0.00840 -0.00240
O6 0.02120 0.05190 0.08820 0.00700 -0.00760 0.02960
O7 0.01920 0.01920 0.00210 0.01350 -0.00620 -0.00620
O8 0.04850 0.01230 0.00560 -0.07800 0.00000 0.00000
O9 0.04900 0.00860 0.02010 0.00000 0.00390 0.00000
O10 0.08840 0.00490 0.01540 0.00000 -0.00210 0.00000
C1 0.02460 0.06600 0.04280 0.00000 -0.00400 0.00000
O11 0.04460 0.04350 0.06270 0.00040 0.00240 0.00030
O12 0.02880 0.15790 0.04230 0.00000 -0.01350 0.00000
C2 0.04990 0.05970 0.02190 0.02170 0.00000 0.00000
O13 0.05010 0.02820 0.01480 0.00830 -0.00530 -0.00360
O14 0.03560 0.02290 0.02450 -0.01010 0.00000 0.00000
O-H1 0.00830 0.00830 0.00050 0.00180 0.00000 0.00000
OW1 0.09040 0.09040 0.03280 0.06970 -0.04170 -0.04170
OW2 0.03450 0.03800 0.01780 0.00000 0.00000 0.00000
Y1 0.01670 0.02770 0.01130 0.00520 0.00000 0.00350
Y2 0.01810 0.01490 0.01140 0.00030 0.00000 0.00000
K1 0.04930 0.08540 0.04280 0.00000 0.00000 0.00000
K2 0.06620 0.06690 0.04110 0.00000 0.00000 0.00000
Na1 0.02580 0.02580 0.06790 0.00000 0.00000 0.00000
SiT1D 0.00370 0.00370 0.00130 0.00020 0.01460 0.01460
SiT2D 0.01340 0.01340 0.00710 -0.00740 -0.00320 -0.00320
K1D 0.15100 0.15100 0.09630 -0.06650 -0.00140 -0.00140
Na1D 0.02950 0.02360 0.05580 0.00000 0.00690 0.00000
Na2D 0.04960 0.00010 0.06180 0.00000 0.02010 0.00000
Na3D -0.03130 -0.03130 0.72570 0.00000 0.00000 0.00000
O-H1D 0.02860 0.02860 0.06630 -0.00490 0.03070 0.03070
O-H2D 0.03440 0.03440 0.03530 -0.05060 0.00540 0.00540
O-H3D 0.00010 0.01670 0.00010 -0.00470 0.00000 0.00000
O4D 0.04960 0.04960 0.00010 -0.02800 0.00000 0.00000
O-H5D 0.04290 0.00220 0.13540 0.00000 0.00000 0.00000
O-H6D 0.02220 0.02220 0.15460 0.00480 0.00000 0.00000