#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/04/5000422.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_5000422
_chemical_formula_sum            'C3 H7 N O3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.599(5)
_cell_length_b                   9.348(3)
_cell_length_c                   5.618(2)
_[local]_cod_chemical_formula_sum_orig 'C3 H7 N1 O3'
_cod_duplicate_entry             5000015
_cod_database_code               5000422
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.11480 0.19430 -0.14060
C2 C 0.08350 0.24260 0.11460
C3 C 0.08040 0.40340 0.13940
H1 H -0.01700 0.20300 0.16300
H2 H 0.05400 0.42800 0.32400
H3 H 0.00200 0.44500 0.02800
H4 H 0.30300 0.21600 0.26700
H5 H 0.16200 0.19200 0.44900
H6 H 0.21400 0.08000 0.26200
H7 H 0.27400 0.48800 0.21200
N1 N 0.20060 0.18150 0.28010
O1 O 0.22670 0.11380 -0.17800
O2 O 0.02580 0.24250 -0.29640
O3 O 0.22880 0.46240 0.07780
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
N 0.68
O 0.68