#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004071.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_9004071
_chemical_name 'Gehlenite'
loop_
_publ_author_name
'Louisnathan S J'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 10
_journal_year 1971
_journal_page_first 822
_journal_page_last 837
_publ_section_title
;
 Refinement of the crystal structure of a natural gehlenite, Ca2Al(Al,Si)2O7
;
_chemical_formula_sum 'Ca.968 Al.729 Si.488 O5.265'
_cell_length_a 7.716
_cell_length_b 7.716
_cell_length_c 5.089
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 302.982
_symmetry_space_group_name_H-M 'P -4 21 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  'y,-x,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,z'
  '-y,x,-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
Ca   0.33750   0.16250   0.51100   0.48400
AlT12   0.00000   0.00000   0.00000   0.23900
AlT36   0.14310   0.35690   0.95280   0.24500
SiT   0.14310   0.35690   0.95280   0.24400
O1   0.50000   0.00000   0.18840   0.24900
O2   0.14180   0.35820   0.28320   0.50800
O3   0.08720   0.17060   0.80330   1.00000