#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$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
_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            'C3 H5 N3'
_chemical_formula_weight         83.10
_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                   10.933(2)
_cell_length_b                   6.4597(14)
_cell_length_c                   5.6849(9)
_cell_measurement_temperature    150.0(2)
_cell_volume                     401.49(13)
_exptl_crystal_density_diffrn    1.375
_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               2005606
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 0.6428(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)