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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/2/10/70/2107062.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_2107062
loop_
_publ_author_name
'Bartl, H.'
'Catti, M.'
'Ferraris, G.'
_publ_section_title
;
 Hydrogen bonding in the cristalline state. The crystal structure of Na H2
 P O4 (H2 O) by X-ray and neutron diffraction
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              987
_journal_page_last               994
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'H6 Na O6 P'
_chemical_name_systematic        'Na (H2 P O4) (H2 O)2'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.275
_cell_length_b                   11.384
_cell_length_c                   6.606
_cell_volume                     547.100
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Bartl_ACBCAR_1976_1581.cif
_cod_data_source_block           H6Na1O6P1
_cod_original_cell_volume        547.0997
_cod_original_formula_sum        'H6 Na1 O6 P1'
_cod_database_code               2107062
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
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
Na1 Na+1 0.3928 0.4204 0.7803 1 0.0
H6 H+1 0.075 0.39 0.995 1 0.0
H4 H+1 0.155 0.75 0.605 1 0.0
O2 O-2 0.8291 0.5853 0.8012 1 0.0
O1 O-2 0.7261 0.7819 0.9452 1 0.0
O6 O-2 0.1229 0.457 0.9732 1 0.0
H5 H+1 0 0.5 0.905 1 0.0
H1 H+1 0.425 0.645 0.97 1 0.0
P1 P+5 0.7135 0.6508 0.956 1 0.0
H3 H+1 0 0.69 0.655 1 0.0
O4 O-2 0.7765 0.6142 1.1756 1 0.0
O3 O-2 0.511 0.6038 0.9284 1 0.0
O5 O-2 0.0453 0.7229 0.5454 1 0.0
H2 H+1 0.75 0.535 1.215 1 0.0
