#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/83/1538309.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_1538309
loop_
_publ_author_name
'Lundgren, G.'
_publ_section_title
;
 On the crystal structure of Ti O S O4 H2 O
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              397
_journal_page_last               413
_journal_volume                  10
_journal_year                    1956
_chemical_formula_sum            'H2 O6 S Ti'
_chemical_name_systematic        '(Ti O) (S O4) (H2 O)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.788
_cell_length_b                   5.12
_cell_length_c                   8.598
_cell_volume                     430.885
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Lundgren_ARKEAD_1956_254.cif
_cod_data_source_block           H2O6S1Ti1
_cod_original_cell_volume        430.8849
_cod_original_formula_sum        'H2 O6 S1 Ti1'
_cod_database_code               1538309
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O5 O-2 0.428 0.75 0.737 1 0.0
O2 O-2 0.447 0.75 0.349 1 0.0
O4 O-2 0.26 0.51 0.41 1 0.0
O1 O-2 0 0 0.5 1 0.0
Ti1 Ti+4 0.125 0.25 0.463 1 0.0
S1 S+6 0.321 0.75 0.345 1 0.0
O3 O-2 0.221 0.25 0.668 1 0.0
