###############################################################################
# Collins, D.R.;Catlow, C.R.A. (1992)
# American Mineralogist 77, 1172-1181
# Computer simulation of structures and cohesive properties of micas
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_67629-ICSD
_database_code_ICSD                67629
_audit_creation_date               1993-08-22
_chemical_name_systematic
'Potassium dialuminium phyllo-alumotrisilicate hydroxide'
_chemical_formula_structural       
'K Al2 (Al Si3 O10) (O H)2'
_chemical_formula_sum              
'H2 Al3 K1 O12 Si3'
_publ_section_title                
'H2 Al3 K1 O12 Si3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1992 77 1172 1181 AMMIAY
loop_
_publ_author_name
Collins, D.R.;Catlow, C.R.A.
_cell_length_a                     5.246
_cell_length_b                     9.179
_cell_length_c                     19.78299
_cell_angle_alpha                  90.
_cell_angle_beta                   96.53
_cell_angle_gamma                  90.
_cell_volume                       946.43
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '1/2+x,1/2+y,z'
 3 'x,-y,1/2+z'
 4 '1/2+x,1/2-y,1/2+z'
 5 '-x,-y,-z'
 6 '1/2-x,1/2-y,-z'
 7 '-x,y,1/2-z'
 8 '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+     4.
Al3+     3.
Si4+     4.
Al3+     3.
K1+     1.
O2-     -2.
H1+     1.
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_B_iso_or_equiv
_atom_site_occupancy
Si1 Si4+ 8 f 0.4662 0.9294 0.1374 0. 0.75
Al1 Al3+ 8 f 0.4662 0.9294 0.1374 0. 0.25
Si2 Si4+ 8 f 0.4506 0.2567 0.1376 0. 0.75
Al2 Al3+ 8 f 0.4506 0.2567 0.1376 0. 0.25
Al3 Al3+ 8 f 0.2711 0.0848 0 0. 1.
K1 K1+ 4 e 0 0.0988 0.25 0. 1.
O1 O2- 8 f 0.4766 0.9557 0.0538 0. 1.
O2 O2- 8 f 0.3523 0.2479 0.0539 0. 1.
O3 O2- 8 f 0.433 0.0919 0.1723 0. 1.
O4 O2- 8 f 0.2493 0.8112 0.1565 0. 1.
O5 O2- 8 f 0.2456 0.3624 0.1732 0. 1.
O6 O2- 8 f 0.4717 0.544 0.0532 0. 1.
H1 H1+ 8 f 0.4032 0.622 0.0794 0. 1.
#End of data_67629-ICSD
