data_input

_cell_length_a           2.7250
_cell_length_b           2.7250
_cell_length_c          50.0000
_cell_angle_alpha       90.0000
_cell_angle_beta        90.0000
_cell_angle_gamma       90.0000
_cell_volume             371.28

_symmetry_cell_setting              'tetragonal'
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_H-M  'P4/mmm  '

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg   Mg1      0.5000    0.5000    0.0389    1.0000
Mg   Mg2      0.0000    0.0000    0.0000    1.0000
O    O1       0.0000    0.0000    0.0399    1.0000
O    O2       0.5000    0.5000    0.0000    1.0000
