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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/1/52/90/1529099.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_1529099
loop_
_publ_author_name
'Audebrand, N.'
'Jeanneau, E.'
'Louer, D.'
'Bataille, T.'
'Raite, S.'
_publ_section_title
;
 A family of microporous mixed oxalates with isotypic-framework structures
 based on eight-coordinate metals
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              579
_journal_page_last               591
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'Ca2 O20 Zr'
_chemical_name_systematic        'Ca2 Zr (C2 O4)4 (H2 O)5.5'
_space_group_IT_number           119
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2558
_cell_length_b                   11.2558
_cell_length_c                   8.4288
_cell_volume                     1067.870
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Audebrand_SSSCFJ_2004_88.cif
_cod_data_source_block           Ca2O20Zr1
_cod_original_cell_volume        1067.87
_cod_original_formula_sum        'Ca2 O20 Zr1'
_cod_database_code               1529099
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
-x,y,z
y,x,-z
x,-y,z
-y,-x,-z
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+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
O1 O 0.5 0.373 0.238 1 0.0
O5 O-2 0.5 0.306 -0.069 1 0.0
Zr1 Zr+4 0.5 0 0.25 1 0.0
O2 O 0.5 0.1925 0.1859 1 0.0
Ca2 Ca+2 0.5 0.5 0 1 0.0
O4 O 0.5 0.1223 0.485 1 0.0
O3 O 0.5 0.7098 0.6092 1 0.0
Ca1 Ca+2 0.5 0.5 0.5 1 0.0
