#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/64/1536402.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_1536402
loop_
_publ_author_name
'Palkina, K.K.'
'Maksimova, S.I.'
'Chibiskova, N.T.'
'Neels, E.'
'Valis, B.'
_publ_section_title
;
 The structure of sodium and yttrium biureto(oxo,thio) phosphates
;
_journal_name_full
'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy'
_journal_page_first              340
_journal_page_last               346
_journal_volume                  27
_journal_year                    1991
_chemical_formula_sum            'C2 H5 N3 Na O4 P S'
_chemical_name_systematic        'Na (P O S (N H)3 (C O)2) H2 O'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.39
_cell_angle_beta                 77.25
_cell_angle_gamma                77.37
_cell_formula_units_Z            2
_cell_length_a                   6.131
_cell_length_b                   6.883
_cell_length_c                   10.37
_cell_volume                     416.490
_citation_journal_id_ASTM        IVNMAW
_cod_data_source_file            Palkina_IVNMAW_1991_1102.cif
_cod_data_source_block           C2H5N3Na1O4P1S1
_cod_original_cell_volume        416.4904
_cod_original_formula_sum        'C2 H5 N3 Na1 O4 P1 S1'
_cod_database_code               1536402
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
N2 N-3 0.0161 0.3137 0.3854 1 0.0
H5 H+1 0 0.6 0.08 1 0.0
N1 N-3 0.9628 0.0234 0.2588 1 0.0
H2 H+1 0.1 0.4 0.4 1 0.0
C2 C+4 0.8323 0.2866 0.4743 1 0.0
O2 O-2 0.6842 0.866 0.3618 1 0.0
O3 O-2 0.2369 0.6164 0.4229 1 0.0
S1 S-2 0.3891 0.1821 0.154 1 0.0
O4 O-2 0.1147 0.7059 0.0843 1 0.0
P1 P+5 0.0638 0.2377 0.2312 1 0.0
N3 N-3 0.7107 0.1446 0.4536 1 0.0
C1 C+4 0.7844 0.0056 0.3567 1 0.0
H1 H+1 0 0.95 0.2 1 0.0
Na1 Na+1 0.5228 0.674 0.1812 1 0.0
H3 H+1 0.4 0.85 0.48 1 0.0
H4 H+1 0.1 0.6 0.13 1 0.0
O1 O-2 0.9106 0.3847 0.1625 1 0.0
