#------------------------------------------------------------------------------
#$Date: 2017-09-01 20:17:48 +0200 (vie 01 de sep de 2017) $
#$Revision: 200078 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010957.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_1010957
loop_
_publ_author_name
'Barth, Tom F. W.'
'Posnjak, E.'
_publ_section_title
;
 Silicate structures of the cristobalite type: I. The crystal structure of
 α-carnegieite (NaAlSiO₄)
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              135
_journal_page_last               141
_journal_paper_doi               10.1524/zkri.1932.81.1.135
_journal_volume                  81
_journal_year                    1932
_chemical_compound_source        'α - artificial'
_chemical_formula_structural     'Na Al Si O4'
_chemical_formula_sum            'Al Na O4 Si'
_chemical_name_mineral           Carnegieite
_chemical_name_systematic        'Sodium aluminium silicate'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.37
_cell_length_b                   7.37
_cell_length_c                   7.37
_cell_volume                     400.3
_cod_database_code               1010957
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
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
Na1 Na1+ 4 a 0.744 0.744 0.744 1. 0 d
Al1 Al3+ 4 a 0.258 0.258 0.258 1. 0 d
Si1 Si4+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 a 0.125 0.125 0.125 1. 0 d
O2 O2- 12 b 0.658 0.644 0.0556 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
