data_OPT_STEP_22

_cell_length_a           4.84107581
_cell_length_b           4.84107581
_cell_length_c           4.51749138
_cell_angle_alpha       90.00000000
_cell_angle_beta        90.00000000
_cell_angle_gamma       90.00000000

_symmetry_cell_setting              'tetragonal'
_symmetry_space_group_name_H-M 'P -4 21 M'
_symmetry_Int_Tables_number      113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C   C1     -0.00000000    0.50000000    0.30328407
O   O2     -0.00000000    0.50000000   -0.40137044
N   N3      0.17663760   -0.32336240    0.15246529
H   H4      0.31726514   -0.18273486    0.27639138
H   H5      0.17492505   -0.32507495   -0.08141936
