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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/1/52/57/1525781.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_1525781
loop_
_publ_author_name
'Lim, K.C.'
'Skelton, B.W.'
'White, A.H.'
_publ_section_title
;
 Crystal structures of the 'maximally' hydrated scandium halides, ScX3 .
 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            'Br3 H14 O7 Sc'
_chemical_name_systematic        '(Sc (H2 O)7) Br3'
_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                 98.876
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.714
_cell_length_b                   7.764
_cell_length_c                   9.762
_cell_volume                     577.659
_citation_journal_id_ASTM        AJCHAS
_cod_data_source_file            Lim_AJCHAS_2000_109.cif
_cod_data_source_block           H14Br3O7Sc1
_cod_original_cell_volume        577.6592
_cod_original_sg_symbol_Hall     '-P 2yc (x-z,y,z)'
_cod_original_formula_sum        'H14 Br3 O7 Sc1'
_cod_database_code               1525781
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
O4 O-2 0.9119 0.5833 0.2326 1 0.0
O2 O-2 0.75 0.0967 0.25 1 0.0
O1 O-2 0.6232 0.8123 0.0442 1 0.0
O3 O-2 0.978 0.9011 0.1646 1 0.0
Br1 Br-1 0.23656 0.66725 0.01947 1 0.0
Sc1 Sc+3 0.75 0.8147 0.25 1 0.0
Br2 Br-1 0.25 0.221 0.25 1 0.0
