
data_global
loop_
_publ_author_name
'Stanislav Ferdov,Evelina Shikova, Zina Ivanova, Louiza T. Dimova, Rositsa P. Nikolova, Z. Lin and Boris L. Shivachev '
_journal_year ?
_journal_page_first ?
_journal_page_last ?
_publ_section_title
;
 A Microporous Titanosilicate for Selective Killing of HeLa Cancer Cells
;
data_TOPAS
#TOPAS refinement
_chemical_namemineral 'Clinoptilolite'

_chemical_formula_sum 
'Na0.2 Ca0.4 K0.4 Mg0.2 Zn2.2 Al6 Si30 O72 19H2O'
_cell_length_a  17.6489(26)
_cell_length_b  17.9631(25)
_cell_length_c  7.4057(11)
_cell_angle_alpha 90
_cell_angle_beta  116.2418(31)
_cell_angle_gamma 90
_cell_volume 2105.83(53)
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, y, -z'
	'-x+1/2, -y+1/2, -z'
	'-x+1/2, y+1/2, -z'
	'x, -y, z'
	'x, y, z'
	'x+1/2, -y+1/2, z'
	'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Si1 Si+4   8 0.17900(97) 0.16850(90) 0.0942(23) 0.8333 2.123889
Al1 Al+3   8 0.179 0.1685 0.09423714 0.1667 2.02855
Si2 Si+4   8 0.21200(81) 0.41230(83) 0.5029(23) 0.8333 2.096198
Al2 Al+3   8 0.212 0.4123 0.5029 0.1667 1.802581
Si3 Si+4   8 0.2084(11) 0.19115(74) 0.7145(20) 0.8333 1.617536
Al3 Al+3   8 0.2083 0.19115 0.7145 0.1667 1.267543
Si4 Si+4   8 0.06850(87) 0.29990(86) 0.4134(19) 0.8333 1.753727
Al4 Al+3   8 0.0685 0.2999 0.4134 0.1667 1.608599
Si5 Si+4   4 0 0.2190(12) 0 0.8333 2.3
Al5 Al+3   4 0 0.219 0 0.1667 2.3
O1 O-2   4 0.2009(16) 0.5 0.4617(45) 1 2.157448
O2 O-2   8 0.2320(13) 0.1225(12) 0.6109(37) 1 2.3
O3 O-2   8 0.1835(13) 0.1560(10) 0.8800(30) 1 0.8000135
O4 O-2   8 0.2307(12) 0.1026(12) 0.2459(31) 1 2.3
O5 O-2   4 0 0.3182(17) 0.5 1 2.299949
O6 O-2   8 0.0817(13) 0.1677(11) 0.0505(31) 1 2.29932
O7 O-2   8 0.1230(11) 0.2304(12) 0.5442(31) 1 1.979171
O8 O-2   8 0.0123(13) 0.2733(13) 0.1829(26) 1 2.3
O9 O-2   8 0.2140(13) 0.2514(13) 0.1916(27) 1 2.3
O10 O-2   8 0.1155(13) 0.3768(12) 0.4198(32) 1 2.3
O11 O-2   4 0.2342(93) 0.5 0.035(28) 0.6933051 2.3
O12 O-2   4 0.0384(39) 0 0.7182(87) 0.5561514 2.3
O13 O-2   8 0.0765(14) 0.4376(13) 0.9411(30) 0.8563894 2.3
O14 O-2   2 0 0.5 0.5 0.4108344 2.3
O15 O-2   4 0 0.1203(50) 0.5 0.3390633 1.796824
O16 O-2   4 0.0454(22) 0 0.1668(46) 0.7292602 2.3
O17 O-2   4 0.1365(61) 0 0.723(12) 0.5220066 1.089469
Zn1 Zn+2   4 0.0921(39) 0 0.464(10) 0.133(14) 2.3
Zn2 Zn+2   4 0.0437(40) 0.5 0.270(21) 0.17(12) 0.8000514
Ca2 Ca+2   4 0.039(12) 0.5 0.210(80) 0.10(19) 1.581402
K1 K+1   4 0.241(27) 0.5 0.049(82) 0.100(16) 2.3
Mg1 Mg+2   2 0 0 0.5 0.1(34) 0.8000002
Zn3 Zn+2   2 0 0 0.5 0.5(13) 0.8506523
Na1 Na+1   4 0.143(46) 0 0.67(11) 0.050(32) 2.299746
