data_input

_cell_length_a           4.8105
_cell_length_b           4.8105
_cell_length_c           4.8105
_cell_angle_alpha       90.0000
_cell_angle_beta        90.0000
_cell_angle_gamma       90.0000

_symmetry_cell_setting               'triclinic'
_symmetry_space_group_name_H-M       'P 1'      
_symmetry_Int_Tables_number           1         

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca   Ca1       0.00000     0.00000     0.00000     1.00000
Ca   Ca1       0.00000     0.50000     0.50000     1.00000
Ca   Ca1       0.50000     0.00000     0.50000     1.00000
Ca   Ca1       0.50000     0.50000     0.00000     1.00000
O    O1        0.50000     0.50000     0.50000     1.00000
O    O1        0.50000     0.00000     0.00000     1.00000
O    O1        0.00000     0.50000     0.00000     1.00000
O    O1        0.00000     0.00000     0.50000     1.00000
