#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005607.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_2005607
_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 	'C2 H4 N4'
_chemical_formula_weight 	84.09
_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 	5.578(2)
_cell_length_b 	6.324(2)
_cell_length_c 	10.799(6)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	380.9(3)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.466
_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 0.7935(2) 0.2500 0.53002(11) 0.0222(5)
 C1M 1 0.6392(4) 0.2500 0.6387(2) 0.0310(6)
 H1A 1 0.4716(41) 0.2500 0.6105(21) 0.035(5)
 H1B 1 0.6769(24) 0.3734(26) 0.6883(15) 0.050(4)
 N2 1 1.0334(3) 0.2500 0.54185(12) 0.0262(5)
 N3 1 1.1194(2) 0.2500 0.43009(14) 0.0296(5)
 N4 1 0.9395(3) 0.2500 0.34509(13) 0.0303(6)
 C5 1 0.7399(3) 0.2500 0.4099(2) 0.0251(5)
 H5 1 0.5817(33) 0.2500 0.3768(19) 0.028(5)