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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000029.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_1000029
loop_
_publ_author_name
'Izumi, F'
'Mitomo, M'
'Bando, Y'
_publ_section_title
;
Reitveld refinements for calcium and yttrium containing $-alpha sialons
;
_journal_coden_ASTM              JMTSAS
_journal_name_full               'Journal of Materials Science'
_journal_page_first              3115
_journal_page_last               3120
_journal_paper_doi               10.1007/BF01026991
_journal_volume                  19
_journal_year                    1984
_chemical_formula_structural     'Y.5 (Si9.3 Al2.7) (N15.1 O.9)'
_chemical_formula_sum            'Al2.7 N15.1 O0.9 Si9.3 Y0.5'
_chemical_name_systematic        'Yttrium alumosilicate nitrogen oxide *'
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.82927(7)
_cell_length_b                   7.82927(7)
_cell_length_c                   5.70757(6)
_cell_volume                     303.0
_refine_ls_R_factor_all          0.059
_[local]_cod_chemical_formula_sum_orig 'Al2.7 N15.1 O.9 Si9.3 Y.5'
_cod_database_code               1000029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+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
Y1 Y4+ 2 b 0.3333 0.6667 0.242(2) 0.272(2) 0 d
Si1 Si4+ 6 c 0.5087(2) 0.0819(1) 0.213(1) 0.77 0 d
Al1 Al3+ 6 c 0.5087(2) 0.0819(1) 0.213(1) 0.23 0 d
Si2 Si4+ 6 c 0.1706(2) 0.2533(2) 0.002(2) 0.77 0 d
Al2 Al3+ 6 c 0.1706(2) 0.2533(2) 0.002(2) 0.23 0 d
N1 N3- 2 a 0. 0. 0. 0.94 0 d
O1 O2- 2 a 0. 0. 0. 0.06 0 d
N2 N3- 2 b 0.3333 0.6667 0.653(2) 0.94 0 d
O2 O2- 2 b 0.3333 0.6667 0.653(2) 0.06 0 d
N3 N3- 6 c 0.3458(3) -0.0472(4) -0.005(2) 0.94 0 d
O3 O2- 6 c 0.3458(3) -0.0472(4) -0.005(2) 0.06 0 d
N4 N3- 6 c 0.3219(4) 0.3180(4) 0.246(2) 0.94 0 d
O4 O2- 6 c 0.3219(4) 0.3180(4) 0.246(2) 0.06 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y4+ 3.600
Si4+ 4.000
Al3+ 3.000
N3- -3.000
O2- -2.000