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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/1/00/72/1007252.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_1007252
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du tripolyphosphate de zinc heptadecahydrate: Zn5
(P3 O10)2 (H2 O)17
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2482
_journal_page_last               2486
_journal_paper_doi               10.1107/S0567740875007832
_journal_volume                  31
_journal_year                    1975
_chemical_formula_structural     'Zn5 (P3 O10)2 (H2 O)17'
_chemical_formula_sum            'H34 O37 P6 Zn5'
_chemical_name_systematic        'Pentazinc bis(triphosphate(V)) 17-hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.39(5)
_cell_angle_beta                 115.08(5)
_cell_angle_gamma                70.19(5)
_cell_formula_units_Z            1
_cell_length_a                   10.766(8)
_cell_length_b                   10.316(8)
_cell_length_c                   8.525(5)
_cell_volume                     779.2
_refine_ls_R_factor_all          0.04
_cod_database_code               1007252
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 2 i 0.46640(5) 0.05593(5) 0.74300(6) 1. 0 d
Zn3 Zn2+ 2 i 0.26862(2) 0.54272(5) 0.26141(7) 1. 0 d
P1 P5+ 2 i 0.2537(1) 0.0660(1) 0.3626(1) 1. 0 d
P2 P5+ 2 i 0.1769(1) 0.2457(1) 0.1240(1) 1. 0 d
P3 P5+ 2 i 0.4548(3) 0.2208(1) 0.1299(1) 1. 0 d
O1 O2- 2 i 0.2437(3) 0.2067(3) 0.3106(4) 1. 0 d
O2 O2- 2 i 0.3019(3) 0.1816(3) 0.0453(4) 1. 0 d
O3 O2- 2 i 0.1150(3) 0.0249(3) 0.2664(4) 1. 0 d
O4 O2- 2 i 0.6278(3) 0.0492(3) 0.6918(4) 1. 0 d
O5 O2- 2 i 0.2894(3) 0.1165(3) 0.5644(4) 1. 0 d
O6 O2- 2 i 0.1385(3) 0.4040(3) 0.1613(5) 1. 0 d
O7 O2- 2 i 0.0605(3) 0.1677(4) -0.0023(4) 1. 0 d
O8 O2- 2 i 0.5498(4) 0.1204(4) 0.2463(5) 1. 0 d
O9 O2- 2 i 0.4955(4) 0.1950(4) -0.0289(4) 1. 0 d
O10 O2- 2 i 0.4400(4) 0.3738(4) 0.2377(5) 1. 0 d
O11 O2- 2 i 0.5877(5) 0.3207(4) 0.6337(7) 1. 2 d
O12 O2- 2 i 0.7771(7) 0.4327(5) 0.9914(6) 1. 2 d
O13 O2- 2 i 0.8970(4) 0.2827(4) 0.7097(5) 1. 2 d
O14 O2- 2 i 0.6861(4) 0.4601(4) 0.4755(5) 1. 2 d
O15 O2- 2 i 0.8271(4) 0.1562(4) 0.0794(5) 1. 2 d
O16 O2- 2 i 0.8961(6) 0.0805(6) 0.3937(7) 1. 2 d
O17 O2- 2 i 0.1183(6) 0.3764(6) 0.7137(8) 1. 2 d
O18 O2- 1 e 0.5 0.5 0. 1. 2 d
O19 O2- 2 i 0.9142(9) 0.3934(9) 0.3854(12) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
