#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$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
loop_
_publ_author_name
'Louisnathan S J'
_publ_section_title
;
 Refinement of the crystal structure of a natural gehlenite, Ca2Al(Al,Si)2O7
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              822
_journal_page_last               837
_journal_volume                  10
_journal_year                    1971
_chemical_formula_sum            'Al0.729 Ca0.968 O5.265 Si0.488'
_[local]_cod_chemical_formula_sum_orig 'Ca.968 Al.729 Si.488 O5.265'
_chemical_name_mineral           Gehlenite
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.716
_cell_length_b                   7.716
_cell_length_c                   5.089
_cell_volume                     302.982
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
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
Ca 0.01719 0.01719 0.03188 0.00452 -0.00259 0.00259
AlT12 0.00845 0.00845 0.02204 0.00000 0.00000 0.00000
AlT36 0.00814 0.00814 0.01797 0.00181 -0.00159 0.00159
SiT 0.00814 0.00814 0.01797 0.00181 -0.00159 0.00159
O1 0.02986 0.02986 0.01732 0.00694 0.00000 0.00000
O2 0.01840 0.01840 0.02768 -0.00271 -0.00099 0.00099
O3 0.02262 0.01689 0.02821 0.00633 -0.00139 -0.00477