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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011002.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_1011002
loop_
_publ_author_name
'Raaz, F'
_publ_section_title
;
Ueber den Feinbau des Gehlenit. Ein Beitrag zur Kenntnis der Melilithe
;
_journal_coden_ASTM              SWWMAO
_journal_name_full
;
Sitzungsberichte der Akademie der Wissenschaften in Wien, Mathematisch-
Naturwissenschaftliche Klasse, Abteilung 1: Mineralogie, Biologie,
Erdkunde
;
_journal_page_first              645
_journal_page_last               672
_journal_volume                  139
_journal_year                    1930
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ca2 Al2 (Si O4) O3'
_chemical_formula_sum            'Al2 Ca2 O7 Si'
_chemical_name_mineral           Gehlenite
_chemical_name_systematic        'Dicalcium dialuminium silicate trioxide'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.69
_cell_length_b                   7.69
_cell_length_c                   5.1
_cell_volume                     301.6
_exptl_crystal_density_meas      3.05
_cod_database_code               1011002
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
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0.16 0.34 0.49 1. 0 d
Al1 Al3+ 4 e 0.35 0.15 0.05 1. 0 d
Si1 Si4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 c 0. 0.5 -0.19 1. 0 d
O2 O2- 4 e 0.35 0.15 -0.26 1. 0 d
O3 O2- 8 f 0.15 0.09 0.19 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000