###############################################################################
# Pluth, J.J.;Smith, J.V. (1972)
# Materials Research Bulletin 7, 1311-1322
# Positions of cations and molecules in zeolites with the faujasite-typ\
#e framework VII. Dehydrated Ca-exchanged X
# 
# 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# NOT TO BE PUBLISHED IN ANY FORM.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_9446-ICSD
_database_code_ICSD                9446
_audit_creation_date               1980-01-01
_chemical_name_systematic
'Calcium tecto-alumosilicate *'
_chemical_formula_structural       
'Ca43.3 Al76.8 Si115.2 O384'
_chemical_formula_sum              
'Al76.8 Ca43.3 O384 Si115.2'
_publ_section_title                
'Al76.8 Ca43.3 O384 Si115.2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Materials Research Bulletin' 1972 7 1311 1322 MRBUAC
loop_
_publ_author_name
Pluth, J.J.;Smith, J.V.
_cell_length_a                     24.9686(9)
_cell_length_b                     24.9686(9)
_cell_length_c                     24.9686(9)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       15566.20
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'F d -3 m'
_symmetry_Int_Tables_number        227
_refine_ls_R_factor_all            0.105000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 'x,1/2+y,1/2+z'
 3 '1/2+x,y,1/2+z'
 4 '1/2+x,1/2+y,z'
 5 'x,1/4-y,1/4-z'
 6 'x,3/4-y,3/4-z'
 7 '1/2+x,1/4-y,3/4-z'
 8 '1/2+x,3/4-y,1/4-z'
 9 '1/4+x,-y,1/4+z'
 10 '1/4+x,1/2-y,3/4+z'
 11 '3/4+x,-y,3/4+z'
 12 '3/4+x,1/2-y,1/4+z'
 13 '1/4-z,1/4-y,x'
 14 '1/4-z,3/4-y,1/2+x'
 15 '3/4-z,1/4-y,1/2+x'
 16 '3/4-z,3/4-y,x'
 17 '1/4+z,-y,1/4+x'
 18 '1/4+z,1/2-y,3/4+x'
 19 '3/4+z,-y,3/4+x'
 20 '3/4+z,1/2-y,1/4+x'
 21 '1/4-y,x,1/4-z'
 22 '1/4-y,1/2+x,3/4-z'
 23 '3/4-y,x,3/4-z'
 24 '3/4-y,1/2+x,1/4-z'
 25 '-y,1/4+x,1/4+z'
 26 '-y,3/4+x,3/4+z'
 27 '1/2-y,1/4+x,3/4+z'
 28 '1/2-y,3/4+x,1/4+z'
 29 '1/4-y,1/4-z,x'
 30 '1/4-y,3/4-z,1/2+x'
 31 '3/4-y,1/4-z,1/2+x'
 32 '3/4-y,3/4-z,x'
 33 '-y,1/4+z,1/4+x'
 34 '-y,3/4+z,3/4+x'
 35 '1/2-y,1/4+z,3/4+x'
 36 '1/2-y,3/4+z,1/4+x'
 37 'x,1/4-z,1/4-y'
 38 'x,3/4-z,3/4-y'
 39 '1/2+x,1/4-z,3/4-y'
 40 '1/2+x,3/4-z,1/4-y'
 41 '1/4+x,-z,1/4+y'
 42 '1/4+x,1/2-z,3/4+y'
 43 '3/4+x,-z,3/4+y'
 44 '3/4+x,1/2-z,1/4+y'
 45 '1/4+x,1/4+z,-y'
 46 '1/4+x,3/4+z,1/2-y'
 47 '3/4+x,1/4+z,1/2-y'
 48 '3/4+x,3/4+z,-y'
 49 'x,z,y'
 50 'x,1/2+z,1/2+y'
 51 '1/2+x,z,1/2+y'
 52 '1/2+x,1/2+z,y'
 53 '1/4-z,x,1/4-y'
 54 '1/4-z,1/2+x,3/4-y'
 55 '3/4-z,x,3/4-y'
 56 '3/4-z,1/2+x,1/4-y'
 57 '-z,1/4+x,1/4+y'
 58 '-z,3/4+x,3/4+y'
 59 '1/2-z,1/4+x,3/4+y'
 60 '1/2-z,3/4+x,1/4+y'
 61 '1/4+z,1/4+x,-y'
 62 '1/4+z,3/4+x,1/2-y'
 63 '3/4+z,1/4+x,1/2-y'
 64 '3/4+z,3/4+x,-y'
 65 'z,x,y'
 66 'z,1/2+x,1/2+y'
 67 '1/2+z,x,1/2+y'
 68 '1/2+z,1/2+x,y'
 69 '1/4+y,1/4+x,-z'
 70 '1/4+y,3/4+x,1/2-z'
 71 '3/4+y,1/4+x,1/2-z'
 72 '3/4+y,3/4+x,-z'
 73 'y,x,z'
 74 'y,1/2+x,1/2+z'
 75 '1/2+y,x,1/2+z'
 76 '1/2+y,1/2+x,z'
 77 '1/4+y,-z,1/4+x'
 78 '1/4+y,1/2-z,3/4+x'
 79 '3/4+y,-z,3/4+x'
 80 '3/4+y,1/2-z,1/4+x'
 81 'y,z,x'
 82 'y,1/2+z,1/2+x'
 83 '1/2+y,z,1/2+x'
 84 '1/2+y,1/2+z,x'
 85 '1/4+x,1/4+y,-z'
 86 '1/4+x,3/4+y,1/2-z'
 87 '3/4+x,1/4+y,1/2-z'
 88 '3/4+x,3/4+y,-z'
 89 '-z,1/4+y,1/4+x'
 90 '-z,3/4+y,3/4+x'
 91 '1/2-z,1/4+y,3/4+x'
 92 '1/2-z,3/4+y,1/4+x'
 93 'z,y,x'
 94 'z,1/2+y,1/2+x'
 95 '1/2+z,y,1/2+x'
 96 '1/2+z,1/2+y,x'
 97 '-x,-y,-z'
 98 '-x,1/2-y,1/2-z'
 99 '1/2-x,-y,1/2-z'
 100 '1/2-x,1/2-y,-z'
 101 '-x,3/4+y,3/4+z'
 102 '-x,1/4+y,1/4+z'
 103 '1/2-x,3/4+y,1/4+z'
 104 '1/2-x,1/4+y,3/4+z'
 105 '3/4-x,y,3/4-z'
 106 '3/4-x,1/2+y,1/4-z'
 107 '1/4-x,y,1/4-z'
 108 '1/4-x,1/2+y,3/4-z'
 109 '3/4+z,3/4+y,-x'
 110 '3/4+z,1/4+y,1/2-x'
 111 '1/4+z,3/4+y,1/2-x'
 112 '1/4+z,1/4+y,-x'
 113 '3/4-z,y,3/4-x'
 114 '3/4-z,1/2+y,1/4-x'
 115 '1/4-z,y,1/4-x'
 116 '1/4-z,1/2+y,3/4-x'
 117 '3/4+y,-x,3/4+z'
 118 '3/4+y,1/2-x,1/4+z'
 119 '1/4+y,-x,1/4+z'
 120 '1/4+y,1/2-x,3/4+z'
 121 'y,3/4-x,3/4-z'
 122 'y,1/4-x,1/4-z'
 123 '1/2+y,3/4-x,1/4-z'
 124 '1/2+y,1/4-x,3/4-z'
 125 '3/4+y,3/4+z,-x'
 126 '3/4+y,1/4+z,1/2-x'
 127 '1/4+y,3/4+z,1/2-x'
 128 '1/4+y,1/4+z,-x'
 129 'y,3/4-z,3/4-x'
 130 'y,1/4-z,1/4-x'
 131 '1/2+y,3/4-z,1/4-x'
 132 '1/2+y,1/4-z,3/4-x'
 133 '-x,3/4+z,3/4+y'
 134 '-x,1/4+z,1/4+y'
 135 '1/2-x,3/4+z,1/4+y'
 136 '1/2-x,1/4+z,3/4+y'
 137 '3/4-x,z,3/4-y'
 138 '3/4-x,1/2+z,1/4-y'
 139 '1/4-x,z,1/4-y'
 140 '1/4-x,1/2+z,3/4-y'
 141 '3/4-x,3/4-z,y'
 142 '3/4-x,1/4-z,1/2+y'
 143 '1/4-x,3/4-z,1/2+y'
 144 '1/4-x,1/4-z,y'
 145 '-x,-z,-y'
 146 '-x,1/2-z,1/2-y'
 147 '1/2-x,-z,1/2-y'
 148 '1/2-x,1/2-z,-y'
 149 '3/4+z,-x,3/4+y'
 150 '3/4+z,1/2-x,1/4+y'
 151 '1/4+z,-x,1/4+y'
 152 '1/4+z,1/2-x,3/4+y'
 153 'z,3/4-x,3/4-y'
 154 'z,1/4-x,1/4-y'
 155 '1/2+z,3/4-x,1/4-y'
 156 '1/2+z,1/4-x,3/4-y'
 157 '3/4-z,3/4-x,y'
 158 '3/4-z,1/4-x,1/2+y'
 159 '1/4-z,3/4-x,1/2+y'
 160 '1/4-z,1/4-x,y'
 161 '-z,-x,-y'
 162 '-z,1/2-x,1/2-y'
 163 '1/2-z,-x,1/2-y'
 164 '1/2-z,1/2-x,-y'
 165 '3/4-y,3/4-x,z'
 166 '3/4-y,1/4-x,1/2+z'
 167 '1/4-y,3/4-x,1/2+z'
 168 '1/4-y,1/4-x,z'
 169 '-y,-x,-z'
 170 '-y,1/2-x,1/2-z'
 171 '1/2-y,-x,1/2-z'
 172 '1/2-y,1/2-x,-z'
 173 '3/4-y,z,3/4-x'
 174 '3/4-y,1/2+z,1/4-x'
 175 '1/4-y,z,1/4-x'
 176 '1/4-y,1/2+z,3/4-x'
 177 '-y,-z,-x'
 178 '-y,1/2-z,1/2-x'
 179 '1/2-y,-z,1/2-x'
 180 '1/2-y,1/2-z,-x'
 181 '3/4-x,3/4-y,z'
 182 '3/4-x,1/4-y,1/2+z'
 183 '1/4-x,3/4-y,1/2+z'
 184 '1/4-x,1/4-y,z'
 185 'z,3/4-y,3/4-x'
 186 'z,1/4-y,1/4-x'
 187 '1/2+z,3/4-y,1/4-x'
 188 '1/2+z,1/4-y,3/4-x'
 189 '-z,-y,-x'
 190 '-z,1/2-y,1/2-x'
 191 '1/2-z,-y,1/2-x'
 192 '1/2-z,1/2-y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+     2.
Al3+     3.
Si4+     4.
O2-     -2.
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
Ca1 Ca2+ 16 c 0 0 0 0. 0.83(1)
Ca2 Ca2+ 32 e 0.05897(52) 0.05897(52) 0.05897(52) 0. 0.16(1)
Ca3 Ca2+ 32 e 0.22366(10) 0.22366(10) 0.22366(10) 0. 0.78(1)
Al1 Al3+ 192 i 0.12277(6) -.05542(5) 0.03506(5) 0. 0.4
Si1 Si4+ 192 i 0.12277(6) -.05542(5) 0.03506(5) 0. 0.6
O1 O2- 96 h -.10974(11) 0 0.10974(11) 0. 1.
O2 O2- 96 g 0.25330(12) 0.25330(12) 0.14167(16) 0. 1.
O3 O2- 96 g 0.18469(12) 0.18469(12) -.03598(16) 0. 1.
O4 O2- 96 g 0.17266(13) 0.17266(13) 0.31077(17) 0. 1.
#End of data_9446-ICSD
