data_input

_cell_length_a           4.8411
_cell_length_b           4.8411
_cell_length_c           4.5175
_cell_angle_alpha       90.0000
_cell_angle_beta        90.0000
_cell_angle_gamma       90.0000
_cell_volume             105.87

_symmetry_cell_setting              'tetragonal'
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_H-M  'P-421m  '

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C    C1       0.0000    0.5000    0.3033    1.0000
O    O1       0.0000    0.5000    0.5986    1.0000
N    N1       0.1766    0.6766    0.1525    1.0000
H    H1       0.3173    0.8173    0.2764    1.0000
H    H2       0.1749    0.6749   -0.0814    1.0000
