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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/58/1535809.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_1535809
loop_
_publ_author_name
'Ilyukhin, A.B.'
'Petrosyants, S.P.'
_publ_section_title
;
 Synthesis and crystal structure of (Sc (O H) (H2 O)5)2 X4 .2(H2 O)
 (X=Cl,Br)
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1517
_journal_page_last               1520
_journal_volume                  39
_journal_year                    1994
_chemical_formula_sum            'Br4 H26 O14 Sc2'
_chemical_name_systematic        '(Sc (O H) (H2 O)5)2 Br4 (H2 O)2'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.926
_cell_length_b                   16.089
_cell_length_c                   7.308
_cell_volume                     1049.505
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Ilyukhin_ZNOKAQ_1994_1455.cif
_cod_data_source_block           H26Br4O14Sc2
_cod_original_formula_sum        'H26 Br4 O14 Sc2'
_cod_database_code               1535809
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-y-1/2,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
Br2 Br-1 0.7603 0.11355 0 1 0.0
H4 H+1 0.548 0.303 0.247 1 0.0
O3 O-2 0.5321 0.335 0.204 1 0.0
O5 O-2 0.393 0.142 0 1 0.0
O2 O-2 0.4007 0.452 0 1 0.0
H7 H+1 0.827 0.415 0.287 1 0.0
H3 H+1 0.349 0.423 0 1 0.0
H6 H+1 0.798 0.489 0.205 1 0.0
H1 H+1 0.8 0.25 0 1 0.0
H9 H+1 0.345 0.196 0 1 0.0
Sc1 Sc+3 0.6225 0.41961 0 1 0.0
H8 H+1 0.513 0.158 0 1 0.0
O1 O-2 0.7859 0.3166 0 1 0.0
Br1 Br-1 0.1483 0.30055 0 1 0.0
H5 H+1 0.454 0.342 0.218 1 0.0
H2 H+1 0.847 0.332 0 1 0.0
O4 O-2 0.7765 0.4528 0.2178 1 0.0
