#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005606.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_2005606
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2818
_journal_page_last 	2822
_publ_section_title 	
;
4-Methyl-1,2,4-triazole and 1-Methyltetrazole
;
_chemical_formula_sum 	'C3 H5 N3'
_chemical_formula_weight 	83.10
_symmetry_cell_setting 	Orthorhombic
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'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
_symmetry_space_group_name_H-M 	'P n m a'
_cell_length_a 	10.933(2)
_cell_length_b 	6.4597(14)
_cell_length_c 	5.6849(9)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	401.49(13)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.375
_cell_measurement_temperature 	150.0(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 N1 1 0.6428(2) 0.2500 0.3876(3) 0.0368(6)
 N2 1 0.71478(15) 0.2500 0.1850(3) 0.0384(6)
 C3 1 0.8286(2) 0.2500 0.2567(4) 0.0329(6)
 H3 1 0.9008(23) 0.2500 0.1577(37) 0.038(6)
 N4 1 0.83535(12) 0.2500 0.4929(3) 0.0268(6)
 C4M 1 0.9454(2) 0.2500 0.6395(3) 0.0335(7)
 H4A 1 0.9461(12) 0.3768(25) 0.7447(28) 0.042(4)
 H4B 1 1.0192(22) 0.2500 0.5309(45) 0.044(6)
 C5 1 0.7179(2) 0.2500 0.5649(4) 0.0330(6)
 H5 1 0.6973(20) 0.2500 0.7290(45) 0.040(6)