#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004071.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'
_chemical_name_mineral           Gehlenite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_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_formula_units_Z            2
_cell_volume                     302.982
_cod_original_formula_sum        'Ca.968 Al.729 Si.488 O5.265'
_cod_database_code               9004071
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
