/usr/share/avogadro/crystals/other/H3N-Ammonia.cif is in avogadro-data 1.2.0-3.
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#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010490.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_1010490
_chemical_name_systematic 'Ammonia'
_chemical_formula_structural 'N H3'
_chemical_formula_sum 'H3 N'
_publ_section_title 'Das Gitter des Ammoniaks.'
loop_
_publ_author_name
'Mark, H'
'Pohland, E'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM ZEKGAX
_journal_volume 61
_journal_year 1925
_journal_page_first 532
_journal_page_last 537
_cell_length_a 5.193
_cell_length_b 5.193
_cell_length_c 5.193
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 140.0
_cell_formula_units_Z 4
_exptl_crystal_density_meas 0.8
_symmetry_space_group_name_H-M 'P 21 3'
_symmetry_Int_Tables_number 198
_symmetry_cell_setting cubic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'y,z,x'
'z,x,y'
'1/2+x,1/2-y,-z'
'1/2+y,1/2-z,-x'
'1/2+z,1/2-x,-y'
'-x,1/2+y,1/2-z'
'-y,1/2+z,1/2-x'
'-z,1/2+x,1/2-y'
'1/2-x,-y,1/2+z'
'1/2-y,-z,1/2+x'
'1/2-z,-x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
H1+ 1.000
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
N1 N3- 4 a 0.22 0.22 0.22 1. 3 d
H1 H1+ 4 a -1. -1. -1. 3. 0 dum
_cod_database_code 1010490
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