#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005098.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_2005098
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1594
_journal_page_last     1597
_publ_section_title
;
Lead(II) Diiron(III) Pyrophosphate and Barium Diiron(III) Pyrophosphate
;
_chemical_formula_iupac     'Ba1 Fe2 (P2 O7)2'
_chemical_formula_moiety     'Ba1 Fe2 O14 P4'
_chemical_formula_sum            'Ba Fe2 O14 P4'
_[local]_cod_chemical_formula_sum_orig 'Ba1 Fe2 O14 P4'
_chemical_formula_weight     596.9
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2 /c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x,-y,-z'
'-x,y,1/2-z'
x,-y,1/2+z
'1/2+x,1/2+y,z'
'1/2-x,1/2-y,-z'
'1/2-x,1/2+y,1/2-z'
'1/2+x,1/2-y,1/2+z'
_cell_length_a     10.586(2)
_cell_length_b     10.463(2)
_cell_length_c     9.685(2)
_cell_angle_alpha     90.0
_cell_angle_beta     103.16(3)
_cell_angle_gamma     90.0
_cell_volume     1044.5(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     3.796
_cell_measurement_temperature     298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1  .25  .7500 0  .0240(10)
Fe2  .5  .45210(10)
                   .2500  .0140(10)
Fe3 0  .5 0  .0140(10)
P1  .5606(2)  .6910(2)  .0561(2)  .0140(10)
O11  .4663(5)  .6003(5)  .1058(5)  .0170(10)
O12  .5243(5)  .8273(5)  .0832(6)  .0190(10)
O13  .5648(5)  .6677(5)  -.0946(6)  .020(2)
O14  .7009(5)  .6736(5)  .1565(5)  .0160(10)
P2  .7810(2)  .5435(2)  .2015(2)  .0140(10)
O21  .6822(5)  .4428(5)  .2153(5)  .0180(10)
O22  .8472(5)  .5059(5)  .0861(6)  .020(2)
O23  .8736(5)  .5820(5)  .3395(5)  .019(2)
_cod_database_code 2005098