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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/1/00/72/1007208.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_1007208
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structural characterization of a series of cyclohexaphosphate nitrates:
M₆P₆O₁₈.MNO₃.H₂O. (M=K, NH₄ and Rb)
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              1161
_journal_page_last               1172
_journal_volume                  29
_journal_year                    1992
_chemical_formula_structural     'K7 (P6 O18) (N O3) (H2 O)'
_chemical_formula_sum            'H2 K7 N O22 P6'
_chemical_name_systematic
;
Potassium cyclo-hexaphosphate nitrate hydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_equiv_pos_as_xyz       x,y,z
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.23(6)
_cell_angle_beta                 106.37(6)
_cell_angle_gamma                75.88(6)
_cell_formula_units_Z            1
_cell_length_a                   9.700(7)
_cell_length_b                   9.749(8)
_cell_length_c                   6.543(5)
_cell_volume                     558.3
_refine_ls_R_factor_all          0.029
_cod_database_code               1007208
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+ 1 a 0.44970(9) 0.8368(1) 0.7158(1) 1. 0 d
K2 K1+ 1 a 0. 0. 0.5 1. 0 d
K3 K1+ 1 a 0.8474(1) 0.4447(1) 0.7536(2) 1. 0 d
K4 K1+ 1 a 0.7181(1) 0.7281(1) 0.3273(2) 1. 0 d
K5 K1+ 1 a 0.5519(1) 0.1624(1) 0.2862(1) 1. 0 d
K6 K1+ 1 a 0.1560(1) 0.55346(9) 0.2486(2) 1. 0 d
K7 K1+ 1 a 0.2801(1) 0.2685(1) 0.6727(2) 1. 0 d
P1 P5+ 1 a 0.3005(1) 0.91030(9) 0.1788(1) 1. 0 d
P2 P5+ 1 a 0.14247(9) 0.18215(9) 0.0752(1) 1. 0 d
P3 P5+ 1 a 0.8616(1) 0.29646(9) 0.1855(2) 1. 0 d
P4 P5+ 1 a 0.7023(1) 0.0880(1) 0.8232(1) 1. 0 d
P5 P5+ 1 a 0.8619(1) 0.81644 0.9333(2) 1. 0 d
P6 P5+ 1 a 0.1422(1) 0.7007(1) 0.8194(2) 1. 0 d
O1 O2- 1 a 0.2666(3) 0.9715(3) 0.3975(5) 1. 0 d
O2 O2- 1 a 0.2021(3) 0.0110(3) 0.0147(4) 1. 0 d
O3 O2- 1 a 0.4553(3) 0.8915(3) 0.1619(5) 1. 0 d
O4 O2- 1 a 0.2332(3) 0.7626(2) 0.0620(4) 1. 0 d
O5 O2- 1 a 0.2580(3) 0.2596(3) 0.2413(6) 1. 0 d
O6 O2- 1 a 0.0805(3) 0.2247(3) 0.8633(4) 1. 0 d
O7 O2- 1 a 0.0149(3) 0.1849(3) 0.1873(4) 1. 0 d
O8 O2- 1 a 0.8825(3) 0.4435(3) 0.1896(5) 1. 0 d
O9 O2- 1 a 0.7993(3) 0.2725(3) 0.3528(4) 1. 0 d
O10 O2- 1 a 0.7659(3) 0.2364(3) 0.9412(5) 1. 0 d
O11 O2- 1 a 0.7391(3) 0.0339(3) 0.6051(4) 1. 0 d
O12 O2- 1 a 0.5517(3) 0.1136(3) 0.8441(5) 1. 0 d
O13 O2- 1 a 0.7997(3) -0.0115(3) -0.0106(5) 1. 0 d
O14 O2- 1 a 0.7535(4) 0.7385(3) 0.7671(6) 1. 0 d
O15 O2- 1 a 0.9251(3) 0.7767(3) 0.1454(5) 1. 0 d
O16 O2- 1 a -0.0113(3) 0.8118(3) 0.8135(4) 1. 0 d
O17 O2- 1 a 0.2033(4) 0.7241(4) 0.6539(5) 1. 0 d
O18 O2- 1 a 0.1178(4) 0.5542(4) 0.8050(5) 1. 0 d
O19 O2- 1 a 0.4876(5) 0.5983(5) 0.3705(7) 1. 0 d
N1 N5+ 1 a 0.5090(4) 0.4707(4) 0.8239(6) 1. 0 d
O20 O2- 1 a 0.4945(5) 0.3984(4) 0.6223(5) 1. 0 d
O21 O2- 1 a 0.4508(4) 0.4453(4) 0.9527(6) 1. 0 d
O22 O2- 1 a 0.5821(4) 0.5708(4) 0.8880(7) 1. 0 d
H1 H1+ 1 a 0.532(9) 0.534(9) 0.47(1) 1. 0 d
H2 H1+ 1 a 0.45(1) 0.58(1) 0.24(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
N5+ 5.000
H1+ 1.000
