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Fe3O4.cif
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Fe3O4.cif
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# generated using pymatgen
data_Fe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44396959
_cell_length_b 8.44396959
_cell_length_c 8.44396959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe24 O32'
_cell_volume 602.06028810
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.0
Fe3+ 3.0
O2- -2.0
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe2+ Fe0 1 0.50000000 0.00000000 0.50000000 1
Fe2+ Fe1 1 0.75000000 0.75000000 0.25000000 1
Fe2+ Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe2+ Fe3 1 0.75000000 0.25000000 0.75000000 1
Fe2+ Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe2+ Fe5 1 0.25000000 0.75000000 0.75000000 1
Fe2+ Fe6 1 0.00000000 0.50000000 0.50000000 1
Fe2+ Fe7 1 0.25000000 0.25000000 0.25000000 1
Fe3+ Fe8 1 0.87500000 0.87500000 0.62500000 1
Fe3+ Fe9 1 0.12500000 0.62500000 0.12500000 1
Fe3+ Fe10 1 0.12500000 0.87500000 0.37500000 1
Fe3+ Fe11 1 0.37500000 0.62500000 0.37500000 1
Fe3+ Fe12 1 0.87500000 0.37500000 0.12500000 1
Fe3+ Fe13 1 0.12500000 0.12500000 0.62500000 1
Fe3+ Fe14 1 0.12500000 0.37500000 0.87500000 1
Fe3+ Fe15 1 0.37500000 0.12500000 0.87500000 1
Fe3+ Fe16 1 0.37500000 0.87500000 0.12500000 1
Fe3+ Fe17 1 0.62500000 0.62500000 0.62500000 1
Fe3+ Fe18 1 0.62500000 0.87500000 0.87500000 1
Fe3+ Fe19 1 0.87500000 0.62500000 0.87500000 1
Fe3+ Fe20 1 0.37500000 0.37500000 0.62500000 1
Fe3+ Fe21 1 0.62500000 0.12500000 0.12500000 1
Fe3+ Fe22 1 0.62500000 0.37500000 0.37500000 1
Fe3+ Fe23 1 0.87500000 0.12500000 0.37500000 1
O2- O24 1 0.13135028 0.86864972 0.13135028 1
O2- O25 1 0.11864972 0.11864972 0.38135028 1
O2- O26 1 0.88135028 0.88135028 0.38135028 1
O2- O27 1 0.13135028 0.63135028 0.36864972 1
O2- O28 1 0.88135028 0.11864972 0.61864972 1
O2- O29 1 0.36864972 0.86864972 0.36864972 1
O2- O30 1 0.11864972 0.88135028 0.61864972 1
O2- O31 1 0.36864972 0.63135028 0.13135028 1
O2- O32 1 0.13135028 0.36864972 0.63135028 1
O2- O33 1 0.11864972 0.61864972 0.88135028 1
O2- O34 1 0.88135028 0.38135028 0.88135028 1
O2- O35 1 0.13135028 0.13135028 0.86864972 1
O2- O36 1 0.88135028 0.61864972 0.11864972 1
O2- O37 1 0.36864972 0.36864972 0.86864972 1
O2- O38 1 0.11864972 0.38135028 0.11864972 1
O2- O39 1 0.36864972 0.13135028 0.63135028 1
O2- O40 1 0.63135028 0.86864972 0.63135028 1
O2- O41 1 0.61864972 0.11864972 0.88135028 1
O2- O42 1 0.38135028 0.88135028 0.88135028 1
O2- O43 1 0.63135028 0.63135028 0.86864972 1
O2- O44 1 0.38135028 0.11864972 0.11864972 1
O2- O45 1 0.86864972 0.86864972 0.86864972 1
O2- O46 1 0.61864972 0.88135028 0.11864972 1
O2- O47 1 0.86864972 0.63135028 0.63135028 1
O2- O48 1 0.63135028 0.36864972 0.13135028 1
O2- O49 1 0.61864972 0.61864972 0.38135028 1
O2- O50 1 0.38135028 0.38135028 0.38135028 1
O2- O51 1 0.63135028 0.13135028 0.36864972 1
O2- O52 1 0.38135028 0.61864972 0.61864972 1
O2- O53 1 0.86864972 0.36864972 0.36864972 1
O2- O54 1 0.61864972 0.38135028 0.61864972 1
O2- O55 1 0.86864972 0.13135028 0.13135028 1