#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009028.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_1009028
loop_
_publ_author_name
'Klein, W M'
'Jansen, M'
_publ_section_title
;
Darstellung und Kristallstruktur von LithiumozonidAmmoniakat (1/5) (Li
O3) 5(N H3)
;
_journal_coden_ASTM              ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              1345
_journal_page_last               1349
_journal_volume                  54
_journal_year                    1999
_chemical_formula_structural     '(Li O3) (N H3)5'
_chemical_formula_sum            'H15 Li N5 O3'
_chemical_name_systematic        'Lithiumozonide - ammonia(1/5)'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.319(5)
_cell_length_b                   6.374(2)
_cell_length_c                   11.048(4)
_cell_volume                     867.5
_refine_ls_R_factor_all          0.0986
_cod_database_code               1009028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,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
O1 O0- 4 a 0.0878(2) 0.6339(4) 0.9973(3) 1. 0 d
O2 O0- 4 a 0.0145(3) 0.7502(8) 1.0347(6) 1. 0 d
O3 O0- 4 a 0.0161(3) 0.9038(5) 1.1000(4) 1. 0 d
Li1 Li1+ 4 a -0.2076(4) 1.3671(8) 0.8687(6) 1. 0 d
N1 N3- 4 a -0.1982(3) 0.6914(5) 0.8663(4) 1. 0 d
H1 H1+ 4 a -0.2494(38) 0.7510(74) 0.8938(42) 1. 0 d
H2 H1+ 4 a -0.1878(54) 0.7493(123) 0.7943(67) 1. 0 d
H3 H1+ 4 a -0.1577(37) 0.7400(71) 0.9017(40) 1. 0 d
N2 N3- 4 a -0.2862(3) 1.2914(6) 1.0269(3) 1. 0 d
H4 H1+ 4 a -0.2337(32) 1.2896(66) 1.0759(39) 1. 0 d
H5 H1+ 4 a -0.3187(38) 1.1705(73) 1.0320(48) 1. 0 d
H6 H1+ 4 a -0.3416(37) 1.3711(70) 1.0447(43) 1. 0 d
N3 N3- 4 a -0.2731(3) 1.2645(7) 0.7079(3) 1. 0 d
H7 H1+ 4 a -0.2157(44) 1.2655(100) 0.6390(52) 1. 0 d
H8 H1+ 4 a -0.3140(58) 1.3197(114) 0.6764(63) 1. 0 d
H9 H1+ 4 a -0.2927(42) 1.1337(97) 0.7025(56) 1. 0 d
N4 N3- 4 a -0.0511(3) 1.2474(7) 0.8787(3) 1. 0 d
H10 H1+ 4 a -0.0305(28) 1.2195(58) 0.8084(37) 1. 0 d
H11 H1+ 4 a -0.0368(40) 1.1477(75) 0.9141(47) 1. 0 d
H12 H1+ 4 a -0.0031(40) 1.3383(87) 0.8914(51) 1. 0 d
N5 N3- 4 a -0.0746(3) 1.3220(7) 1.2058(4) 1. 0 d
H13 H1+ 4 a -0.0569(33) 1.2021(70) 1.1782(40) 1. 0 d
H14 H1+ 4 a -0.0601(41) 1.3240(79) 1.2905(52) 1. 0 d
H15 H1+ 4 a -0.0313(61) 1.3928(106) 1.1768(68) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O0- -0.330
Li1+ 1.000
N3- -3.000
H1+ 1.000
