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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/1/53/58/1535807.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_1535807
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            'Cl4 H26 O14 Sc2'
_chemical_name_systematic        '(Sc (O H) (H2 O)5)2 Cl4 (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                   8.685
_cell_length_b                   15.646
_cell_length_c                   7.155
_cell_volume                     972.261
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Ilyukhin_ZNOKAQ_1994_1454.cif
_cod_data_source_block           H26Cl4O14Sc2
_cod_original_cell_volume        972.2609
_cod_original_formula_sum        'H26 Cl4 O14 Sc2'
_cod_database_code               1535807
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
O5 O-2 0.4095 0.1431 0 1 0.0
H7 H+1 0.821 0.422 0.298 1 0.0
O1 O-2 0.804 0.3164 0 1 0.0
Cl1 Cl-1 0.1621 0.29719 0 1 0.0
H1 H+1 0.786 0.269 0 1 0.0
H5 H+1 0.462 0.346 0.263 1 0.0
O2 O-2 0.3991 0.449 0 1 0.0
O4 O-2 0.787 0.4583 0.2231 1 0.0
H2 H+1 0.911 0.329 0 1 0.0
Cl2 Cl-1 0.7722 0.11696 0 1 0.0
H4 H+1 0.602 0.298 0.285 1 0.0
H9 H+1 0.376 0.213 0 1 0.0
H8 H+1 0.519 0.144 0 1 0.0
H6 H+1 0.762 0.512 0.287 1 0.0
O3 O-2 0.5417 0.3319 0.2112 1 0.0
Sc1 Sc+3 0.63145 0.42004 0 1 0.0
H3 H+1 0.324 0.398 0 1 0.0
