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#$Date: 2015-10-10 08:08:26 +0300 (Sat, 10 Oct 2015) $
#$Revision: 165103 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/70/1537095.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_1537095
loop_
_publ_author_name
'Roemer, S.R.'
'Schnick, W.'
_publ_section_title
;
 Synthesis, crystal structures and properties of the tetrametaphosphimates
 M(II)2 (P O2 NH)4 . 8H2 O with M= Mg, Mn, Co, Zn
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              31
_journal_page_last               37
_journal_volume                  631
_journal_year                    2005
_chemical_formula_sum            'H20 Mn2 N4 O16 P4'
_chemical_name_systematic        'Mn2 (P O2 N H)4 (H2 O)8'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.93
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4869
_cell_length_b                   10.631
_cell_length_c                   13.108
_cell_volume                     877.372
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Roemer_ZAACAB_2005_1617.cif
_cod_data_source_block           H20Mn2N4O16P4
_cod_database_code               1537095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-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
H1 H+1 0.266 0.058 0.444 1 0.0
O2 O-2 0.5077 0.4683 0.14285 1 0.0
P1 P+5 0.26903 0.46911 0.10317 1 0.0
H5 H+1 0.645 0.303 0.125 1 0.0
N1 N-3 0.2117 0.0791 0.4789 1 0.0
H3 H+1 0.072 0.449 0.39 1 0.0
O8 O-2 0.5216 0.3305 0.4034 1 0.0
O6 O-2 0.6923 0.241 0.1164 1 0.0
O4 O-2 0.1017 0.2129 0.31676 1 0.0
O5 O-2 0.0778 0.5007 0.3505 1 0.0
P2 P+5 0.03992 0.18489 0.41745 1 0.0
Mn1 Mn+2 0.04357 0.19275 0.15089 1 0.0
H6 H+1 0.646 0.227 0.06 1 0.0
H2 H+1 0.27 0.658 0.109 1 0.0
O7 O-2 0.3621 0.0948 0.1715 1 0.0
N2 N-3 0.1998 0.6184 0.1059 1 0.0
H7 H+1 0.391 0.06 0.227 1 0.0
H10 H+1 0.414 0.31 0.367 1 0.0
H9 H+1 0.551 0.389 0.406 1 0.0
H8 H+1 0.446 0.123 0.162 1 0.0
O1 O-2 0.1399 0.3908 0.15972 1 0.0
O3 O-2 0.0341 0.2992 0.485 1 0.0
H4 H+1 0.089 0.479 0.31 1 0.0
