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#$Date: 2015-10-10 04:00:03 +0200 (Sat 10 de Oct de 2015) $
#$Revision: 164354 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020158
loop_
_publ_author_name
'Wiench, D.M.'
'Jansen, M.'
_publ_section_title
;
 Structure of Pentasodium Dihydrogen Orthophosphate Diphosphate (V) Na5 H2
 (P O4) (P2 O7)
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1613
_journal_page_last               1615
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'H2 Na5 O11 P3'
_chemical_name_systematic        'Na5 H2 (P O4) (P2 O7)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                128.27
_cell_angle_beta                 99.21
_cell_angle_gamma                88.84
_cell_formula_units_Z            2
_cell_length_a                   10.862
_cell_length_b                   8.426
_cell_length_c                   7.001
_cell_volume                     493.992
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Wiench_ACSCEE_1983_498.cif
_cod_data_source_block           H2Na5O11P3
_cod_original_cell_volume        493.9918
_cod_database_code               2020158
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
O4 O-2 0.3772 0.4789 0.2419 1 0.0
P3 P+5 0.0189 0.31 0.1154 1 0.0
H3 H+1 0.0077 0.017 0.0798 1 0.0
O11 O-2 0.0133 0.1392 0.8277 1 0.0
O2 O-2 0.6778 0.0444 0.6209 1 0.0
Na2 Na+1 0.749 0.4292 0.4706 1 0.0
H1 H+1 0.5 0 0 1 0.0
Na3 Na+1 0.7483 0.4228 0.9759 1 0.0
O10 O-2 0.944 0.4925 0.8269 1 0.0
Na1 Na+1 0.7549 0.0016 0.9241 1 0.0
H2 H+1 0 0.5 0 1 0.0
O9 O-2 0.8894 0.2993 0.1685 1 0.0
P1 P+5 0.284 0.0532 0.6262 1 0.0
Na5 Na+1 0.9996 0.2078 0.4603 1 0.0
P2 P+5 0.4636 0.316 0.1098 1 0.0
O6 O-2 0.5979 0.3939 0.1653 1 0.0
O1 O-2 0.4179 0.1853 0.8141 1 0.0
O3 O-2 0.753 0.0919 0.3313 1 0.0
O7 O-2 0.1904 0.2104 0.6926 1 0.0
O8 O-2 0.1185 0.2619 0.2539 1 0.0
O5 O-2 0.4517 0.1556 0.1531 1 0.0
Na4 Na+1 0.4991 0.2129 0.5334 1 0.0
