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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001811.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_1001811
loop_
_publ_author_name
'Ledain, S'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
A sodium molybdenyl monophosphate with an intersecting tunnel
structure: Na3 (Mo O)2 (P O4)3
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              249
_journal_page_last               256
_journal_paper_doi               10.1006/jssc.1997.7416
_journal_volume                  132
_journal_year                    1997
_chemical_formula_structural     'Na3 (Mo2 P3 O14)'
_chemical_formula_sum            'Mo2 Na3 O14 P3'
_chemical_name_systematic        'Trisodium tecto-dimolybdo(V)triphosphate(V)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.99(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.211(2)
_cell_length_b                   8.9093(8)
_cell_length_c                   9.362(1)
_cell_volume                     1140.4
_refine_ls_R_factor_all          0.036
_cod_database_code               1001811
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 8 f 0.16593(6) 0.0696(1) 0.1178(1) 1. 0 d
P1 P5+ 8 f 0.1715(2) 0.4415(3) 0.0380(3) 1. 0 d
P2 P5+ 4 e 0. -0.0121(4) 0.25 1. 0 d
Na1 Na1+ 8 f 0.4358(5) 0.1627(9) 0.337(1) 0.71(2) 0 d
Na2 Na1+ 8 f -0.0310(9) 0.331(1) 0.267(2) 0.42(1) 0 d
Na3 Na1+ 8 f -0.030(2) 0.308(2) -0.019(7) 0.25(2) 0 d
Na4 Na1+ 8 f 0.200(2) 0.267(4) 0.426(4) 0.14(1) 0 d
O1 O2- 8 f 0.1448(5) 0.8853(7) 0.0846(8) 1. 0 d
O2 O2- 8 f 0.2681(4) 0.0645(8) 0.3419(7) 1. 0 d
O3 O2- 8 f 0.0609(5) 0.0936(8) 0.2013(8) 1. 0 d
O4 O2- 8 f 0.2760(5) 0.1017(8) 0.0630(9) 1. 0 d
O5 O2- 8 f 0.0624(5) 0.1176(6) 0.8857(7) 1. 0 d
O6 O2- 8 f 0.1646(6) 0.3040(6) 0.1323(8) 1. 0 d
O7 O2- 8 f 0.0727(4) 0.5030(8) -0.0679(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 4.980
P5+ 5.000
Na1+ 1.000
O2- -2.000
