Fe3O4.cif

#\#CIF1.1
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#               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
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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