#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001675.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_1001675
loop_
_publ_author_name
'Agafonov, V'
'Kahn, A'
'Michel, D'
'Perez y Jorba, M'
_publ_section_title
;
Structural investigation of a new iron germanate Fe8 Ge3 O18
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              397
_journal_page_last               401
_journal_paper_doi               10.1016/0022-4596(86)90255-0
_journal_volume                  62
_journal_year                    1986
_chemical_formula_structural     'Fe8 Ge3 O18'
_chemical_formula_sum            'Fe8 Ge3 O18'
_chemical_name_systematic        'Iron(III) trigermanate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.754(2)
_cell_length_b                   5.110(1)
_cell_length_c                   14.280(3)
_cell_volume                     625.3
_exptl_crystal_density_meas      5
_refine_ls_R_factor_all          0.039
_cod_database_code               1001675
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0.5388(1) 0.1878(2) 0.1801(1) 0.68 0 d
Ge1 Ge4+ 4 e 0.5388(1) 0.1878(2) 0.1801(1) 0.32 0 d
Fe3 Fe3+ 4 e 0.9134(2) 0.1841(3) 0.1824(1) 0.82 0 d
Ge2 Ge4+ 4 e 0.9134(2) 0.1841(3) 0.1824(1) 0.18 0 d
Fe4 Fe3+ 4 e 0.3370(2) -0.0614(3) 0.0024(1) 1. 0 d
Fe5 Fe3+ 4 e 0.2793(2) 0.1678(3) 0.3393(1) 1. 0 d
Ge3 Ge4+ 4 e 0.7900(1) -0.0252(2) 0.3791(1) 1. 0 d
O1 O2- 4 e 0.1912(8) -0.2119(14) 0.0728(5) 1. 0 d
O2 O2- 4 e 0.3558(8) 0.2882(14) 0.0846(5) 1. 0 d
O3 O2- 4 e 0.0378(8) 0.2982(14) 0.0885(5) 1. 0 d
O4 O2- 4 e 0.5401(8) -0.1101(15) 0.0880(5) 1. 0 d
O5 O2- 4 e 0.6931(9) 0.3280(14) 0.1007(5) 1. 0 d
O6 O2- 4 e 0.8484(8) -0.1006(15) 0.0842(6) 1. 0 d
O7 O2- 4 e 0.0843(8) 0.0214(14) 0.2637(5) 1. 0 d
O8 O2- 4 e 0.2523(8) 0.5086(14) 0.2489(5) 1. 0 d
O9 O2- 4 e 0.4267(8) 0.0191(14) 0.2618(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ge4+ 4.000
O2- -2.000
