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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/1/54/18/1541861.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_1541861
loop_
_publ_author_name
'Mark, W.'
_publ_section_title
;
 The Crystal structure of Zr4 (O H)6 (Cr O4)5 H2 O
;
_journal_name_full
'Acta Chemica Scandinavica (1-27,1973-42,1988)'
_journal_page_first              177
_journal_page_last               190
_journal_volume                  27
_journal_year                    1973
_chemical_formula_sum            'Cr4.95 H7.3 O26.5 Zr4'
_chemical_name_systematic        'Zr4 (O H)6.10 (Cr O4)4.95 (H2 O)0.6'
_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                   11.629
_cell_length_b                   13.6534
_cell_length_c                   6.8818
_cell_volume                     1092.660
_citation_journal_id_ASTM        ACSAA4
_cod_data_source_file            Mark_ACSAA4_1973_1048.cif
_cod_data_source_block           H7.3Cr4.95O26.5Zr4
_cod_original_cell_volume        1092.661
_cod_original_formula_sum        'H7.3 Cr4.95 O26.5 Zr4'
_cod_database_code               1541861
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
O9 O-2 0.0956 0.9689 0 1 0.0
O12 O-2 -0.3078 0.1281 0 0.3 0.0
Zr2 Zr+4 0.04063 0.62585 0 1 0.0
Cr2 Cr+6 0.36038 0.59065 0 1 0.0
Cr1 Cr+6 0.37323 0.16138 0 1 0.0
O3 O-2 0.2442 0.1119 0 1 0.0
Cr3 Cr+6 0.1958 0.873 0 0.475 0.0
Zr1 Zr+4 0.05643 0.12439 0 1 0.0
O4 O-2 0.2307 0.6376 0 1 0.0
O5 O-2 0.3573 0.2767 0 1 0.0
O8 O-2 0.0886 0.7794 0 1 0.0
O10 O-2 0.099 0.4759 0 1 0.0
O1 O-2 0.0691 0.1257 0.2998 1 0.0
O7 O-2 0.1044 0.2772 0 1 0.0
O6 O-2 0.3449 0.4769 0 1 0.0
O11 O-2 0.2755 0.871 0.1843 0.475 0.0
O2 O-2 -0.0528 0.3736 0.3015 1 0.0
