#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000412.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_5000412
_chemical_formula_sum 'C4 H7 N1 O4'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 7.617(1)
_cell_length_b 6.982(1)
_cell_length_c 5.142(1)
_cell_angle_alpha 90
_cell_angle_beta 99.84(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.52030 0.04500 0.44100
C2 C 0.70350 0.08660 0.36360
C3 C 0.78050 -0.10180 0.28780
C4 C 0.96390 -0.08900 0.21360
H1 H 1.20300 0.00900 0.32600
H2 H 0.78200 -0.18100 0.44600
H3 H 0.71100 -0.16400 0.15400
H4 H 0.63500 0.16500 -0.00800
H5 H 0.60800 0.33100 0.20200
H6 H 0.80900 0.26900 0.09500
H7 H 0.78400 0.15000 0.52100
N1 N 0.68050 0.22500 0.13840
O1 O 0.39050 0.03340 0.25590
O2 O 0.51660 0.01940 0.67900
O3 O 0.99830 -0.16220 0.01680
O4 O 1.08020 0.00070 0.38750