#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/57/1525772.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_1525772
loop_
_publ_author_name
'Lim, K.C.'
'Skelton, B.W.'
'White, A.H.'
_publ_section_title
;
 Structural systematics of rare earth complexes. XXII.
 ('Maximally')hydrated rare earth iodides
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              867
_journal_page_last               873
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'H18 I3 O9 Sm'
_chemical_name_systematic        '(Sm (H2 O)9) I3'
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.53
_cell_length_b                   7.928
_cell_length_c                   8.907
_cell_volume                     814.187
_citation_journal_id_ASTM        AJCHAS
_cod_data_source_file            Lim_AJCHAS_2000_103.cif
_cod_data_source_block           H18I3O9Sm1
_cod_original_cell_volume        814.1874
_cod_original_formula_sum        'H18 I3 O9 Sm1'
_cod_database_code               1525772
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z
x+1/2,-y,-z
-x,y+1/2,-z
-x,-y,-z
x-1/2,y-1/2,-z
-x-1/2,y,z
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
H4 H+1 0.195 0.017 0.888 1 0.0
H2 H+1 0.41 0.475 0.613 1 0.0
I2 I-1 0.75 0.75 0.70537 1 0.0
I1 I-1 0.49244 0.25 0.82901 1 0.0
O2 O-2 0.25 0.75 0.3841 1 0.0
O1 O-2 0.3796 0.5341 0.5619 1 0.0
O4 O-2 0.4389 0.75 0.7945 1 0.0
Sm1 Sm+3 0.25 0.75 0.6633 1 0.0
H5 H+1 0.454 0.75 0.887 1 0.0
H6 H+1 0.502 0.75 0.762 1 0.0
H1 H+1 0.348 0.474 0.489 1 0.0
H3 H+1 0.194 0.75 0.335 1 0.0
O3 O-2 0.25 0.9588 0.8688 1 0.0
