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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/57/1525779.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_1525779
loop_
_publ_author_name
'Lim, K.C.'
'Skelton, B.W.'
'White, A.H.'
_publ_section_title
;
 Crystal structures of the 'maximally' hydrated scandium halides, Sc X3 .
 n(H2 O) (X = Cl, Br, I)
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              875
_journal_page_last               878
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'Cl3 H14 O7 Sc'
_chemical_name_systematic        '(Sc (H2 O)7) Cl3'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.212
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.516
_cell_length_b                   7.564
_cell_length_c                   9.468
_cell_volume                     531.323
_citation_journal_id_ASTM        AJCHAS
_cod_data_source_file            Lim_AJCHAS_2000_108.cif
_cod_data_source_block           H14Cl3O7Sc1
_cod_original_cell_volume        531.3234
_cod_original_sg_symbol_Hall     '-P 2yc (x-z,y,z)'
_cod_original_formula_sum        'H14 Cl3 O7 Sc1'
_cod_database_code               1525779
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,-y,z-1/2
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
H5 H+1 0.04 0.84 0.12 1 0.0
O1 O-2 0.6178 0.8067 0.0374 1 0.0
H7 H+1 0.99 0.57 0.252 1 0.0
H4 H+1 0.03 0.98 0.186 1 0.0
H6 H+1 0.88 0.52 0.15 1 0.0
O4 O-2 0.9155 0.5758 0.2308 1 0.0
Sc1 Sc+3 0.75 0.8133 0.25 1 0.0
H3 H+1 0.8 0.17 0.208 1 0.0
H1 H+1 0.67 0.81 -0.044 1 0.0
H2 H+1 0.55 0.74 0.02 1 0.0
O3 O-2 0.9841 0.9024 0.1651 1 0.0
O2 O-2 0.75 0.102 0.25 1 0.0
Cl2 Cl-1 0.25 0.22 0.25 1 0.0
Cl1 Cl-1 0.2354 0.6696 0.0202 1 0.0
