#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002245.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_9002245
_chemical_name 'Tobermorite'
loop_
_publ_author_name
'Merlino S'
'Bonaccorsi E'
'Armbruster T'
_journal_name_full "American Mineralogist"
_journal_volume 84
_journal_year 1999
_journal_page_first 1613
_journal_page_last 1621
_publ_section_title
;
 Tobermorites: Their real structure and order-disorder (OD) character
 Sample: 9 Angstrom
;
_chemical_formula_sum 'Si3 O9 Ca3 H'
_cell_length_a 11.156
_cell_length_b 7.303
_cell_length_c 9.566
_cell_angle_alpha 101.08
_cell_angle_beta 92.83
_cell_angle_gamma 89.98
_cell_volume 763.870
_symmetry_space_group_name_H-M 'C -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Si1   0.38590   0.21580   0.22340   0.01300
Si2   0.31810  -0.01930   0.43430   0.02500
Si3   0.38830   0.64160   0.21730   0.01500
O1   0.39000   0.15000   0.37700   0.03000
O11   0.39000  -0.20900   0.37100   0.02400
O2   0.49900   0.66300   0.12100   0.02400
O21   0.50200   0.15200   0.13600   0.01800
O3   0.26800   0.64900   0.11800   0.01300
O31   0.26700   0.16300   0.13300   0.01800
O4   0.40300   0.44100   0.27700   0.02200
O6   0.17900  -0.04000   0.38400   0.04100
O-H6   0.15200   0.48800   0.39000   0.05000
Ca1   0.37130   0.09810  -0.10400   0.01700
Ca2   0.49900   0.46000   0.50200   0.03500
Ca3   0.36470   0.59660  -0.11750   0.01700