#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------

_pd_phase_name                         'Fe3O4_Pmma_PBE'
_cell_length_a    5.89835
_cell_length_b    3.08566
_cell_length_c    8.65387
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
_symmetry_space_group_name_H-M "P 21/m 2/m 2/a"
_symmetry_Int_Tables_number 51
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z
3 -x,y,-z
4 -x+1/2,-y,z
5 -x,-y,-z
6 -x+1/2,y,z
7 x,-y,z
8 x+1/2,y,-z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe   2 f 0.25000 0.50000 0.12585  
Fe2 Fe   2 d 0.00000 0.50000 0.50000  
Fe3 Fe   2 e 0.25000 0.00000 0.77132  
O1  O    4 j 0.51798 0.50000 0.24361  
O2  O    2 e 0.25000 0.00000 0.53650  
O3  O    2 e 0.25000 0.00000 -0.00197