#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001465.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_1001465
_chemical_name_systematic          'Magnesium cobalt diphosphate (1.1/0.9/1)'
_chemical_formula_structural       '(Mg0.54 Co0.46)2 (P2 O7)'
_chemical_formula_sum              'Co.92 Mg1.08 O7 P2'
_publ_section_title
;
Structure of a cobalt magnesium diphosphate: (Mg~x~Co~1-x~)~2~P~2~O~7~
;
loop_
_publ_author_name
  'Riou, D'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                1583
_journal_page_last                 1585
_cell_length_a                     6.977(1)
_cell_length_b                     8.330(2)
_cell_length_c                     9.032(9)
_cell_angle_alpha                  90
_cell_angle_beta                   113.74(1)
_cell_angle_gamma                  90
_cell_volume                       480.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  Co2+   2.000
  P5+    5.000
  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
  Mg1   Mg2+   4 e 0.7329(1) 0.07039(8) 0.1097(1) 0.54  0 d
  Co1   Co2+   4 e 0.7329(1) 0.07039(8) 0.1097(1) 0.46  0 d
  Mg2   Mg2+   4 e 0.7989(1) 0.44150(9) 0.17327(8) 0.54  0 d
  Co2   Co2+   4 e 0.7989(1) 0.44150(9) 0.17327(8) 0.46  0 d
  P1    P5+    4 e 0.0311(1) 0.2268(1) 0.46732(9) 1.  0 d
  P2    P5+    4 e 0.4423(1) 0.2672(1) 0.2599(1) 1.  0 d
  O1    O2-    4 e 0.2495(4) 0.3273(3) 0.1008(3) 1.  0 d
  O2    O2-    4 e 0.0511(4) 0.3880(3) 0.3962(3) 1.  0 d
  O3    O2-    4 e 0.8765(3) 0.2642(3) 0.0477(3) 1.  0 d
  O4    O2-    4 e -0.0168(4) 0.0906(3) 0.3454(3) 1.  0 d
  O5    O2-    4 e 0.4770(4) 0.4027(3) 0.3822(3) 1.  0 d
  O6    O2-    4 e 0.3898(4) 0.1100(3) 0.3139(3) 1.  0 d
  O7    O2-    4 e 0.6199(3) 0.2589(3) 0.2029(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
  Mg1   0.0066(2) -0.0008(2) 0.0027(1) 0.0065(2) -0.0008(3) 0.0071(2)
  Co1   0.0066(2) -0.0008(2) 0.0027(1) 0.0065(2) -0.0008(3) 0.0071(2)
  Mg2   0.0083(2) .0000(2) 0.0051(1) 0.0063(2) .0000(2) 0.0100(2)
  Co2   0.0083(2) .0000(2) 0.0051(1) 0.0063(2) .0000(2) 0.0100(2)
  P1    0.0043(2) 0.0003(2) 0.0015(2) 0.0049(3) 0.0007(3) 0.0034(2)
  P2    0.0048(2) -0.0008(2) 0.0028(2) 0.0051(3) -0.0015(3) 0.0053(2)
  O1    0.0049(8) 0.0001(8) -0.0017(8) 0.014(1) -0.0010(9) 0.0087(9)
  O2    0.0082(3) -0.0009(7) 0.0018(6) 0.0068(9) 0.0028(7) 0.0066(7)
  O3    0.0078(6) -0.0008(7) 0.0060(5) 0.0070(8) -0.0006(7) 0.0076(6)
  O4    0.0061(7) 0.0014(7) 0.0018(5) 0.0079(9) -0.0024(7) 0.0052(7)
  O5    0.0097(8) -0.0002(7) 0.0016(6) 0.0048(8) -0.0005(7) 0.0053(7)
  O6    0.0160(8) -0.0040(7) 0.0143(6) 0.0065(9) -0.0012(8) 0.0214(9)
  O7    0.0051(6) 0.0006(7) 0.0026(5) 0.0070(9) -0.0001(7) 0.0073(7)
_refine_ls_R_factor_all            0.029