#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000199.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_5000199
_chemical_formula_sum            'C3 H6 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                   5.4896(3)
_cell_length_b                   8.4221(3)
_cell_length_c                   9.3453(5)
_cod_database_code               5000199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.6162(2) 0.4279(1) 0.2898(1)
O2 O 0.8700(2) 0.5956(1) 0.1804(1)
O3 O 0.5535(2) 0.6620(1) -0.02253(9)
C1 C 0.6735(2) 0.5318(1) 0.1895(1)
C2 C 0.4615(2) 0.5635(1) 0.0891(1)
C3 C 0.3492(3) 0.4116(2) 0.0307(2)
H1 H 0.727(4) 0.411(2) 0.342(2)
H2 H 0.341(3) 0.620(2) 0.144(2)
H3 H 0.451(4) 0.727(2) -0.046(2)
H4 H 0.279(3) 0.352(2) 0.116(2)
H5 H 0.218(3) 0.441(2) -0.032(2)
H6 H 0.470(3) 0.352(2) -0.024(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68