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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/1/53/69/1536996.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_1536996
loop_
_publ_author_name
'Fischer, A.'
_publ_section_title
;
 Three modifications of (Pr2 (Cl O4)2 (H2 I2 O10)) * 8(H2 O) - a theme
 with variations
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              309
_journal_page_last               312
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'Cl2 H18 I2 O26 Pr2'
_chemical_name_systematic        'Pr2 (Cl O4)2 (H2 I2 O10) (H2 O)8'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.42
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9147
_cell_length_b                   7.2824
_cell_length_c                   13.8884
_cell_volume                     1082.067
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Fischer_ZAACAB_2004_1076.cif
_cod_data_source_block           H18Cl2I2O26Pr2
_cod_original_formula_sum        'H18 Cl2 I2 O26 Pr2'
_cod_database_code               1536996
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
O6 O-2 -0.1033 0.0664 0.4633 1 0.0
O5 O-2 0.0464 -0.0342 0.3399 1 0.0
O8 O-2 0.2341 0.1458 0.4376 1 0.0
O2 O-2 -0.1907 0.0851 0.0425 1 0.0
Cl1 Cl+7 0.5372 0.2661 0.38419 1 0.0
O3 O-2 -0.0068 -0.1936 0.155 1 0.0
O13 O-2 0.3796 0.2348 0.607 1 0.0
O11 O-2 0.4838 0.113 0.3306 1 0.0
O10 O-2 0.6427 0.3322 0.3455 1 0.0
Pr1 Pr+3 -0.01569 0.13994 0.18072 1 0.0
I1 I+7 0.06339 0.13411 0.44143 1 0.0
O4 O-2 -0.2229 0.1168 0.2316 1 0.0
O7 O-2 0.0819 0.3012 0.5409 1 0.0
O12 O-2 0.4453 0.408 0.378 1 0.0
O9 O-2 0.5839 0.2171 0.4851 1 0.0
O1 O-2 0.2133 0.1557 0.2294 1 0.0
