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Fe3O4.cif
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Fe3O4.cif
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#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Fe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95441996
_cell_length_b 5.11432584972
_cell_length_c 9.99434205
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 106.788382026
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe6 O8'
_cell_volume 144.576702295
_cell_formula_units_Z 2
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_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.500000 0.000000 0.500000 0 . 1
O O2 1 0.500000 0.000000 0.000000 0 . 1
O O3 1 0.229063 0.458125 0.112561 0 . 1
O O4 1 0.770938 0.541874 0.887439 0 . 1
O O5 1 0.770938 0.541874 0.612561 0 . 1
O O6 1 0.229063 0.458125 0.387440 0 . 1
O O7 1 0.038558 0.077117 0.750000 0 . 1
O O8 1 0.961442 0.922883 0.250000 0 . 1
Fe Fe9 1 0.132170 0.264340 0.575230 0 . 1
Fe Fe10 1 0.867830 0.735659 0.424770 0 . 1
Fe Fe11 1 0.867830 0.735659 0.075229 0 . 1
Fe Fe12 1 0.132170 0.264340 0.924770 0 . 1
Fe Fe13 1 0.617925 0.235849 0.250000 0 . 1
Fe Fe14 1 0.382075 0.764150 0.750000 0 . 1