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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001251
loop_
_publ_author_name
'Moore, P. B.'
'Sen Gupta, P. K.'
'Le Page, Y.'
_publ_section_title
;
 Magnetoplumbite, PbFe12O19: Refinement and lone-pair splitting
 Note: Symmetry constraints on U(i,j) for Fe5, O4  and O5 were incorrect,
 and likely were refined wrong.
 They have been replaced with their isotropic equivalents.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1186
_journal_page_last               1194
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Fe12 O19 Pb1.002'
_chemical_name_mineral           Magnetoplumbite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.873
_cell_length_b                   5.873
_cell_length_c                   23.007
_cell_volume                     687.243
_exptl_crystal_density_diffrn    5.711
_[local]_cod_chemical_formula_sum_orig 'Pb1.002 Fe12 O19'
_cod_database_code               9001251
_amcsd_database_code             AMCSD#0001278
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.02180 0.01150 0.02290 0.00680 0.00000 0.00000
Fe1 0.00700 0.00700 0.00450 0.00350 0.00000 0.00000
Fe2 0.01040 0.01040 0.00260 0.00520 0.00000 0.00000
Fe3 0.00600 0.00600 0.00380 0.00300 0.00000 0.00000
Fe4 0.00760 0.00760 0.00430 0.00380 0.00000 0.00000
O1 0.01130 0.01130 0.00150 0.00565 0.00000 0.00000
O2 0.00560 0.00560 0.00520 0.00280 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb 0.72000 0.38400 0.25000 0.16700 ?
Fe1 0.00000 0.00000 0.00000 1.00000 ?
Fe2 0.00000 0.00000 0.25590 0.50000 ?
Fe3 0.33333 0.66667 0.02733 1.00000 ?
Fe4 0.33333 0.66667 0.19019 1.00000 ?
Fe5 0.16870 -0.16870 -0.10881 1.00000 0.00595
O1 0.00000 0.00000 0.15110 1.00000 ?
O2 0.33333 0.66667 -0.05460 1.00000 ?
O3 0.18390 -0.18390 0.25000 1.00000 0.01279
O4 0.15650 -0.15650 0.05240 1.00000 0.00595
O5 0.50350 -0.50350 0.14990 1.00000 0.00646