#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/22/7222221.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_7222221
loop_
_publ_author_name
'Serre, C.'
'Ferey, G.'
_publ_section_title
;
 Hydrothermal synthesis, structure determination from powder data of a
 three-dimensional zirconium diphosphonate with an exceptionally high
 thermal stability : Zr (O3 P - (C H2) - P O3) or MIL-57
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2367
_journal_page_last               2369
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C H2 O6 P2 Zr'
_chemical_name_systematic        'Zr (O3 P (C H2) P O3)'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.934
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.589
_cell_length_b                   8.11
_cell_length_c                   5.056
_cell_volume                     302.024
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Serre_JMACEP_2002_1965.cif
_cod_data_source_block           C1H2O6P2Zr1
_cod_original_cell_volume        302.0237
_cod_original_formula_sum        'C1 H2 O6 P2 Zr1'
_cod_database_code               7222221
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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
O2 O-2 0.959 0.454 0.217 1 0.0
C1 C-4 0.761 0.706 0.931 1 0.0
O1 O-2 0.113 0.626 0.9 1 0.0
P2 P+5 -0.0138 0.623 0.1 1 0.0
P1 P+5 0.609 0.541 0.754 1 0.0
O4 O-2 0.605 0.389 0.941 1 0.0
O5 O-2 0.665 0.482 0.49 1 0.0
O6 O-2 0.42 0.624 0.666 1 0.0
O3 O-2 0.058 0.746 0.336 1 0.0
Zr1 Zr+4 0.7697 0.295 0.2961 1 0.0
