#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008828.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_1008828
_chemical_name_systematic
;
Lead iron(III) germanium magnesium oxide (2/1.78/2.11/0.11/9)
;
_chemical_formula_structural       'Pb2 Fe1.78 Ge2.11 Mg0.11 O9'
_chemical_formula_analytical       'Pb2.01 Fe1.82 Ge2.07 Mg0.11 O8.99'
_chemical_formula_sum            'Fe1.78 Ge2.11 Mg0.11 O9 Pb2'
_[local]_cod_chemical_formula_sum_orig 'Fe1.78 Ge2.11 Mg.11 O9 Pb2'
_publ_section_title
;
Pb2 Fe2 Ge2 O9, the germanate analogue of the silicate mineral
melanotekite
;
loop_
_publ_author_name
  'Barbier, J'
  'Levy, D'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    54
_journal_year                      1998
_journal_page_first                2
_journal_page_last                 5
_cell_length_a                     7.1486(14)
_cell_length_b                     11.163(2)
_cell_length_c                     10.145(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       809.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Ge4+   4.000
  Fe3+   3.000
  Mg2+   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
  Pb1   Pb2+   8 d 0.94026(3) 0.19986(3) 0.04620(3) 0.91(1)  0 d
  Pb2   Pb2+   8 d 0.0051(11) 0.2012(4) 0.0445(4) 0.09(1)  0 d
  Ge1   Ge4+   8 d 0.21729(5) -0.08545(3) 0.24996(4) 1.  0 d
  Fe1   Fe3+   4 b 0. 0.5 0. 0.893(5)  0 d
  Ge2   Ge4+   4 b 0. 0.5 0. 0.107(5)  0 d
  Fe2   Fe3+   4 c 0. -0.34909(6) 0.25 0.893(5)  0 d
  Mg1   Mg2+   4 c 0. -0.34909(6) 0.25 0.107(5)  0 d
  O1    O2-    8 d 0.3503(4) 0.0149(2) 0.1615(3) 1.  0 d
  O2    O2-    8 d 0.3121(5) -0.1132(2) 0.4049(3) 1.  0 d
  O3    O2-    8 d 0.1791(4) -0.2232(2) 0.1725(3) 1.  0 d
  O4    O2-    4 c 0. -0.0109(3) 0.25 1.  0 d
  O5    O2-    8 d 0.1191(4) 0.3561(2) -0.0743(3) 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
  Pb1   0.01686(7) 0.00126(7) -0.00156(7) 0.01011(7) 0.00081(7) 0.00963(6)
  Pb2   0.128(4) -0.029(2) 0.011(2) 0.0196(11) -0.0004(9) 0.0135(10)
  Ge1   0.0071(1) -0.00105(10) 0.00005(12) 0.0065(1) 0.0003(1) 0.0066(1)
  Fe1   0.0099(3) 0.0001(2) -0.0008(2) 0.0067(2) -0.0005(2) 0.0060(2)
  Ge2   0.0099(3) 0.0001(2) -0.0008(2) 0.0067(2) -0.0005(2) 0.0060(2)
  Fe2   0.0092(3) 0. 0.0002(3) 0.0065(3) 0. 0.0055(3)
  Mg1   0.0092(3) 0. 0.0002(3) 0.0065(3) 0. 0.0055(3)
  O1    0.0115(11) -0.0030(8) 0.0029(9) 0.0088(9) -0.0004(8) 0.0094(10)
  O2    0.0206(14) -0.0035(9) -0.0051(10) 0.0104(10) 0.0017(8) 0.0084(10)
  O3    0.0164(13) -0.0032(8) 0.0019(10) 0.0074(9) -0.0010(7) 0.0096(10)
  O4    0.008(2) 0. 0.001(2) 0.0099(14) 0. 0.039(3)
  O5    0.0097(11) 0.0008(9) -0.0004(9) 0.0121(10) 0.0011(8) 0.0093(10)
_refine_ls_R_factor_all            0.032
_cod_database_code 1008828