#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000796.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_9000796
_chemical_name 'Heulandite-Ca'
loop_
_publ_author_name
'Mortier W J'
'Pearce J R'
_journal_name_full "American Mineralogist"
_journal_volume 66
_journal_year 1981
_journal_page_first 309
_journal_page_last 314
_publ_section_title
;
 Thermal stability of the heulandite-type framework: Crystal structure of the
 calcium/ammonium form dehydrated at 483K
;
_chemical_formula_sum 'Ca.793 (Si6.921 Al2.079) O18'
_cell_length_a 17.158
_cell_length_b 17.433
_cell_length_c 7.388
_cell_angle_alpha 90
_cell_angle_beta 113.41
_cell_angle_gamma 90
_cell_volume 2027.960
_symmetry_space_group_name_H-M 'C 1 2/m 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'
  '-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_occupancy
Ca1   0.25910   0.50000   0.08200   0.60300
Ca2   0.03260   0.00000   0.29010   0.19000
Si1   0.32000   0.16320   0.23430   0.76900
Al1   0.32000   0.16320   0.23430   0.23100
Si2   0.06680   0.21370   0.21540   0.76900
Al2   0.06680   0.21370   0.21540   0.23100
Si3   0.21620   0.31450   0.20180   0.76900
Al3   0.21620   0.31450   0.20180   0.23100
Si4   0.20200   0.08950   0.41210   0.76900
Al4   0.20200   0.08950   0.41210   0.23100
Si5   0.00000   0.29560   0.50000   0.76900
Al5   0.00000   0.29560   0.50000   0.23100
O1   0.41900   0.15040   0.38410   1.00000
O2   0.29060   0.25130   0.24210   1.00000
O3   0.30680   0.14090   0.00910   1.00000
O4   0.01700   0.24080   0.34620   1.00000
O5   0.26270   0.10180   0.29090   1.00000
O6   0.11170   0.13370   0.30460   1.00000
O7   0.25200   0.38620   0.35580   1.00000
O8   0.13450   0.27680   0.21720   1.00000
O9   0.17650   0.00000   0.40970   1.00000
O10   0.00000   0.19480   0.00000   1.00000