#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005102.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_2005102
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1597
_journal_page_last     1599
_publ_section_title
;
Copper(II) Diiron(III) Pyrophosphate
;
_chemical_formula_iupac     'Cu1 Fe2 (P2 O7)2'
_chemical_formula_moiety     'Cu1 Fe2 O14 P4'
_chemical_formula_sum            'Cu Fe2 O14 P4'
_[local]_cod_chemical_formula_sum_orig 'Cu1 Fe2 O14 P4'
_chemical_formula_weight     523.1
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x,-y,-z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2+y,1/2-z'
_cell_length_a     6.5890(10)
_cell_length_b     5.1630(10)
_cell_length_c     15.633(3)
_cell_angle_alpha     90
_cell_angle_beta     91.99(3)
_cell_angle_gamma     90
_cell_volume     531.52(8)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     3.269
_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
Cu1 0 0 0  .0260(10)
Fe1  .33480(10)
               .24300(10)
                         .11950(10)
                                   .0210(10)
P2  .35650(10)
              .2781(2)  -.09470(10)
                                   .0210(10)
P1  -.05150(10)
               .2541(2) -0.16860(10)
                                    .0210(10)
O21  .2440(4)  .2024(6)  -.0130(3)  .0250(10)
O11  .1895(4)  .2815(6) -0.1708(2)  .0260(10)
O12  -.0814(4)  -.0036(5) -0.1191(2)  .0240(10)
O13 -0.1324(4)  .4751(5) -0.1180(2)  .0260(10)
O14 -0.1287(4)  .2281(6) -0.2587(2)  .0270(10)
O22  .5118(4)  .0828(6) -0.1171(2)  .0280(10)
O23  .4357(4)  .5519(6)  -.0876(2)  .0260(10)