data_1011256
_chemical_name_systematic
;
Sodium calcium tecto-alumosilicate hydrate *
;
_chemical_name_mineral             'Thomsonite'
_chemical_compound_source
;
from Old Kilpatrick, Dumbartonshire, Scotland
;
_chemical_formula_structural       'Na Ca2 Al5 Si5 O20 (H2 O)6'
_chemical_formula_sum              'H12 Al5 Ca2 Na O26 Si5'
_publ_section_title                'The structures of fibrous zeolites'
loop_
_publ_author_name
  'Taylor, W H'
  'Meek, C A'
  'Jackson, W W'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    84
_journal_year                      1933
_journal_page_first                373
_journal_page_last                 398
_cell_length_a                     13.
_cell_length_b                     13.
_cell_length_c                     6.6
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1115.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.37
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  Si4+   4.000
  Al3+   3.000
  Na1+   1.000
  Ca2+   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
  O1    O2-    8 d 0. 0.139 0. 1.  2 d
  O2    O2-    4 c 0.393 0. 0.75 1.  2 d
  O3    O2-    4 c 0.111 0. 0.75 1.  2 d
  O4    O2-    8 d 0. 0.139 0.5 1.  0 d
  O5    O2-    4 c 0.363 0. 0.25 1.  0 d
  O6    O2-    4 c 0.167 0.194 0.75 1.  0 d
  O7    O2-    8 d 0.181 0.119 0.375 1.  0 d
  O8    O2-    8 d 0.306 0.139 0. 1.  0 d
  O9    O2-    8 d 0.375 0.194 0.375 1.  0 d
  Si1   Si4+   8 d 0.25 0.25 0.875 1.  0 d
  Al1   Al3+   8 d 0.25 0.25 0.875 1.  0 d
  Si2   Si4+   8 d 0.125 0.194 0.5 1.  0 d
  Al2   Al3+   8 d 0.125 0.194 0.5 1.  0 d
  Si3   Si4+   4 c 0.306 0.125 0.25 1.  0 d
  Al3   Al3+   4 c 0.306 0.125 0.25 1.  0 d
  Na1   Na1+   4 c 0.069 0. 0.25 1.  0 d
  Ca1   Ca2+   4 c 0.069 0. 0.25 1.  0 d
  Ca2   Ca2+   4 b 0.5 0. 0.5 1.  0 d
  H1    H1+    8 d -1. -1. -1. 6.  0 dum
  O10   O2-    8 d -1. -1. -1. 6.  0 dum