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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011035.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_1011035
loop_
_publ_author_name
'Wyart, M J'
_publ_section_title
;
Etude cristallographique d'une leucite artificielle. Structure atomique
et symetrie du mineral
;
_journal_coden_ASTM              BSFMAU
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_page_first              5
_journal_page_last               17
_journal_volume                  63
_journal_year                    1940
_chemical_formula_structural     'K Al (Si2 O6)'
_chemical_formula_sum            'Al K O6 Si2'
_chemical_name_mineral           'Leucite low'
_chemical_name_systematic        'Potassium aluminium catena-disilicate'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.98(3)
_cell_length_b                   12.98(3)
_cell_length_c                   13.68(3)
_cell_volume                     2304.8
_exptl_crystal_density_meas      2.5(3)
_cod_original_sg_symbol_H-M      'I 41/a S'
_cod_database_code               1011035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
K1 K1+ 16 f 0.107 0.14 0.235 1. 0 d
Al1 Al3+ 16 f 0.339 0.336 0.25 1. 0 d
Si1 Si4+ 16 f 0.125 0.411 0.214 1. 0 d
Si2 Si4+ 16 f 0.125 0.59 0.714 1. 0 d
O1 O2- 16 f -1. -1. -1. 6. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000