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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/4/03/12/4031254.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_4031254
loop_
_publ_author_name
'Lai Zhuzhi'
'Hu Shengmin'
'Fu Ruibiao'
'Wu Xintao'
_publ_section_title
;
 Syntheses, crystal structures, thermal stabilities, and magnetic and
 luminescent properties of 3D heterometal phosphonates: Na M [O3 P C H (O
 H) C O2] (M = Mn, Fe, Co, Zn)
;
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              5439
_journal_page_last               5446
_journal_volume                  2007
_journal_year                    2007
_chemical_formula_sum            'C2 H2 Na O6 P Zn'
_chemical_name_systematic        'Na Zn (O3 P C H (O H) C O2)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1365
_cell_length_b                   9.6893
_cell_length_c                   10.7942
_cell_volume                     1060.159
_citation_journal_id_ASTM        EJICFO
_cod_data_source_file            LaiZhuzhi_EJICFO_2007_1430.cif
_cod_data_source_block           C2H2Na1O6P1Zn1
_cod_original_formula_sum        'C2 H2 Na1 O6 P1 Zn1'
_cod_database_code               4031254
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,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
Zn1 Zn+2 0.17841 0.08348 0.3952 1 0.0
O1 O-2 0.1483 -0.3582 0.4971 1 0.0
O4 O-2 0.2632 -0.2217 0.7364 1 0.0
H2 H-1 0.076 -0.262 0.747 1 0.0
C2 C+2 -0.0905 0.0563 0.2581 1 0.0
O3 O-2 0.1703 -0.0982 0.4854 1 0.0
H1 H+1 0.279 -0.309 0.743 1 0.0
O6 O-2 0.3167 -0.0197 0.2787 1 0.0
O2 O-2 -0.0532 -0.2138 0.5227 1 0.0
O5 O-2 0.0268 0.0175 0.2677 1 0.0
C1 C+4 0.1259 -0.2035 0.7073 1 0.0
P1 P+3 0.09581 -0.21927 0.53965 1 0.0
Na1 Na+1 0.37647 -0.08364 0.57459 1 0.0
