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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008752.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
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structure of Iron(II) Molybdenum(IV) Oxide Fe2 Mo3 O8
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1265
_journal_page_last               1267
_journal_paper_doi               10.1107/S0567740882005445
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        synthetic
_chemical_formula_structural     'Fe2 Mo3 O8'
_chemical_formula_sum            'Fe2 Mo3 O8'
_chemical_name_mineral           Kamiokite
_chemical_name_systematic        'Diiron trimolybdenum(IV) oxide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.7732(6)
_cell_length_b                   5.7732(6)
_cell_length_c                   10.0542(11)
_cell_volume                     290.2
_exptl_crystal_density_meas      5.96
_refine_ls_R_factor_all          0.029
_cod_database_code               1008752
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_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)
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_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Fe2+ 2.000
O2- -2.000
