#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011256
loop_
_publ_author_name
'Taylor, W H'
'Meek, C A'
'Jackson, W W'
_publ_section_title              'The structures of fibrous zeolites'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              373
_journal_page_last               398
_journal_volume                  84
_journal_year                    1933
_chemical_compound_source
;
from Old Kilpatrick, Dumbartonshire, Scotland
;
_chemical_formula_structural     'Na Ca2 Al5 Si5 O20 (H2 O)6'
_chemical_formula_sum            'Al5 Ca2 H12 Na O26 Si5'
_chemical_name_mineral           Thomsonite
_chemical_name_systematic
;
Sodium calcium tecto-alumosilicate hydrate *
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.
_cell_length_b                   13.
_cell_length_c                   6.6
_cell_volume                     1115.4
_exptl_crystal_density_meas      2.37
_cod_original_formula_sum        'H12 Al5 Ca2 Na O26 Si5'
_cod_database_code               1011256
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_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
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
