#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008752
_chemical_name_systematic          'Diiron trimolybdenum(IV) oxide'
_chemical_name_mineral             'Kamiokite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Fe2 Mo3 O8'
_chemical_formula_sum              'Fe2 Mo3 O8'
_publ_section_title
;
Structure of Iron(II) Molybdenum(IV) Oxide Fe2 Mo3 O8
;
loop_
_publ_author_name
  'le=Page, Y'
  'Strobel, P'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    38
_journal_year                      1982
_journal_page_first                1265
_journal_page_last                 1267
_cell_length_a                     5.7732(6)
_cell_length_b                     5.7732(6)
_cell_length_c                     10.0542(11)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       290.2
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.96
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.000
  Fe2+   2.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mo1   Mo4+   6 c 0.14605(3) -0.14605(3) 0.25 1.  0 d
  Fe1   Fe2+   2 b 0.33333 0.66667 -0.04810(14) 1.  0 d
  Fe2   Fe2+   2 b 0.33333 0.66667 0.51301(13) 1.  0 d
  O1    O2-    2 a 0. 0. 0.3906(7) 1.  0 d
  O2    O2-    2 b 0.33333 0.6667 0.1470(7) 1.  0 d
  O3    O2-    6 c 0.4883(4) -0.4883(4) 0.3629(4) 1.  0 d
  O4    O2-    6 c 0.1671(4) -0.1671(4) 0.6344(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Mo1   0.00273(10) 0.00179(10) 0.00006(7) 0.00273(10) -0.00006(7) 0.00283(10)
  Fe1   0.0067(3) 0.0033(6) 0. 0.0067(3) 0. 0.0033(4)
  Fe2   0.0052(3) 0.0026(3) 0. 0.0052(3) 0. 0.0024(4)
  O1    0.0040(13) 0.0020(13) 0. 0.0040(13) 0. 0.0051(20)
  O2    0.0053(14) 0.0026(19) 0. 0.0053(14) 0. 0.0048(19)
  O3    0.0041(9) 0.002(1) -0.0005(5) 0.0041(9) 0.0005(5) 0.0063(12)
  O4    0.005(1) 0.0022(11) 0.0006(6) 0.005(1) -0.0006(6) 0.0064(10)
_refine_ls_R_factor_all            0.029
_cod_database_code 1008752