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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/1/00/70/1007002.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_1007002
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Tordjman, I'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphate de potassium K₃ P₃ O₉
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1427
_journal_page_last               1430
_journal_paper_doi               10.1107/S0567740876005505
_journal_volume                  32
_journal_year                    1976
_chemical_formula_structural     'K3 P3 O9'
_chemical_formula_sum            'K3 O9 P3'
_chemical_name_systematic        'POTASSIUM CYCLO-TRIPHOSPHATE'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.074(8)
_cell_length_b                   11.965(9)
_cell_length_c                   7.350(6)
_cell_volume                     952.0
_refine_ls_R_factor_all          0.04
_cod_database_code               1007002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-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
K1 K1+ 4 e 0.4002(2) 0.7569(2) 0.0972(4) 1. 0 d
K2 K1+ 4 e 0.3783(2) 0.4183(2) 0.1469(4) 1. 0 d
K3 K1+ 4 e 0.0806(3) 0.6418(2) 0.1586(4) 1. 0 d
P1 P5+ 4 e 0.1641(3) 0.5547(3) 0.7715(4) 1. 0 d
P2 P5+ 4 e 0.3463(3) 0.4293(2) 0.6270(4) 1. 0 d
P3 P5+ 4 e 0.3246(3) 0.6719(3) 0.5757(4) 1. 0 d
O1 O2- 4 e 0.2109(6) 0.4449(6) 0.6762(10) 1. 0 d
O2 O2- 4 e 0.1924(6) 0.6523(6) 0.6337(9) 1. 0 d
O3 O2- 4 e 0.3573(6) 0.5460(6) 0.5206(10) 1. 0 d
O4 O2- 4 e 0.2415(6) 0.5717(6) 0.9582(10) 1. 0 d
O5 O2- 4 e 0.0280(6) 0.5482(6) 0.7499(10) 1. 0 d
O6 O2- 4 e 0.3357(6) 0.3400(6) 0.4869(10) 1. 0 d
O7 O2- 4 e 0.4425(6) 0.4225(6) 0.8006(10) 1. 0 d
O8 O2- 4 e 0.2978(7) 0.7388(6) 0.404(1) 1. 0 d
O9 O2- 4 e 0.4188(6) 0.7103(6) 0.7388(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
