data_1000136
_chemical_name_systematic          'Dipotassium tecto-titanotrisilicate hydrate'
_chemical_formula_structural       'K2 (Ti Si3 O9) (H2 O)'
_chemical_formula_sum              'H2 K2 O10 Si3 Ti'
_publ_section_title
;
Structure of zeolitic K2 Ti Si3 O9 . (H2 O) determined ab initio from
powder diffraction data
;
loop_
_publ_author_name
  'Dadachov, M S'
  'Le Bail, A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                381
_journal_page_last                 390
_cell_length_a                     7.1362(2)
_cell_length_b                     9.9084(3)
_cell_length_c                     12.9414(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       915.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  K1+    1.000
  Si4+   4.000
  O2-   -2.000
  H1+    1.000
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
  Ti1   Ti4+   4 a 0.7417(7) 0.0450(4) 0.2890(3) 1.  0 d
  K1    K1+    4 a 0.7943(7) 0.4314(5) 0.5804(3) 1.  0 d
  K2    K1+    4 a 0.3466(6) 0.2062(5) 0.1354(3) 1.  0 d
  Si1   Si4+   4 a 0.7729(10) 0.0410(6) 0.5472(4) 1.  0 d
  Si2   Si4+   4 a 0.9919(9) 0.3216(6) 0.3271(5) 1.  0 d
  Si3   Si4+   4 a 0.5758(9) 0.3566(6) 0.3296(6) 1.  0 d
  O1    O2-    4 a 0.9486(13) 0.1655(11) 0.3034(9) 1.  0 d
  O2    O2-    4 a 0.7981(14) 0.3982(9) 0.3466(7) 1.  0 d
  O3    O2-    4 a 0.5768(11) 0.1986(11) 0.3145(8) 1.  0 d
  O4    O2-    4 a 0.6276(16) 0.160(1) 0.5743(7) 1.  0 d
  O5    O2-    4 a 0.5185(14) 0.9413(11) 0.2609(8) 1.  0 d
  O6    O2-    4 a 0.7445(13) 0.9263(9) 0.6323(7) 1.  0 d
  O7    O2-    4 a 0.9861(15) 0.103(1) 0.5601(9) 1.  0 d
  O8    O2-    4 a 0.8993(14) 0.8914(9) 0.2685(9) 1.  0 d
  O9    O2-    4 a 0.7302(16) 0.9873(7) 0.4337(7) 1.  0 d
  O10   O2-    4 a 0.3804(16) 0.1863(10) 0.9274(7) 1.  2 d
  H1    H1+    4 a -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.043