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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000789
_chemical_name 'Nekoite'
loop_
_publ_author_name
'Alberti A'
'Galli E'
_journal_name_full "American Mineralogist"
_journal_volume 65
_journal_year 1980
_journal_page_first 1270
_journal_page_last 1276
_publ_section_title
;
 The structure of nekoite, Ca3Si6O15*7H2O, a new type of sheet silicate
;
_chemical_formula_sum 'Ca3 Si6 O22 H14'
_cell_length_a 7.588
_cell_length_b 9.793
_cell_length_c 7.339
_cell_angle_alpha 111.77
_cell_angle_beta 103.50
_cell_angle_gamma 86.53
_cell_volume 492.263
_symmetry_space_group_name_H-M 'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ca1   0.53660   0.16580   0.47310 ?
Ca2   0.46710  -0.16080   0.55950 ?
Ca3   0.44930  -0.16280   0.02970 ?
Si1   0.15720   0.13740   0.07910   0.01140
Si2  -0.12870  -0.12290  -0.04280   0.02153
Si3  -0.13800  -0.10580   0.39780   0.01267
Si4   0.16020   0.14140   0.66240   0.01520
Si5   0.18020   0.37830   0.48970   0.01520
Si6   0.06950   0.70510   0.63580   0.01646
O1  -0.02180   0.02910  -0.00460   0.03166
O2   0.10230   0.27960   0.24850   0.02786
O3  -0.03660  -0.26160  -0.18350   0.02660
O4   0.33570   0.06050   0.15730   0.03293
O5  -0.33540  -0.10780  -0.11820   0.02660
O6  -0.09210  -0.14870   0.18100   0.03673
O7   0.17170   0.19390  -0.09260   0.02153
O8  -0.03230   0.03840   0.54390   0.03293
O9  -0.06970  -0.24010   0.46120   0.01900
O10   0.11690   0.29310   0.62190   0.01773
O11  -0.35580  -0.08130   0.37680   0.01900
O12   0.33130   0.05890   0.59230   0.02913
O13   0.07510   0.52890   0.53390   0.02026
O14   0.39950   0.39230   0.54640   0.02786
O15   0.25430   0.78730   0.71480   0.04686
Wat1   0.50540  -0.42100  -0.07700   0.04939
Wat2   0.54990  -0.41320   0.45860   0.06206
Wat3   0.70840   0.20840   0.82070   0.10132
Wat4   0.71410   0.21830   0.28770   0.09372
Wat5   0.08250   0.50930   0.03570   0.08486
Wat6   0.75980   0.45880   0.16610   0.06586
Wat7   0.27450  -0.24320   0.22510   0.02786