#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005607.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
_publ_section_title
;
4-Methyl-1,2,4-triazole and 1-Methyltetrazole
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2818
_journal_page_last               2822
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C2 H4 N4'
_chemical_formula_weight         84.09
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.578(2)
_cell_length_b                   6.324(2)
_cell_length_c                   10.799(6)
_cell_measurement_temperature    150.0(2)
_cell_volume                     380.9(3)
_exptl_crystal_density_diffrn    1.466
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005607
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'
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)