#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007088.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_1007088
_chemical_name_systematic          'Manganese(III) hydrogen diphosphate'
_chemical_formula_structural       'Mn H P2 O7'
_chemical_formula_sum              'H Mn O7 P2'
_publ_section_title
;
Structure du Diphosphate Acide de Manganese(III): Mn H P~2~ O~7~
;
loop_
_publ_author_name
  'Durif, A'
  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    38
_journal_year                      1982
_journal_page_first                2883
_journal_page_last                 2885
_cell_length_a                     7.951(4)
_cell_length_b                     12.645(8)
_cell_length_c                     4.922(2)
_cell_angle_alpha                  90
_cell_angle_beta                   100.92(5)
_cell_angle_gamma                  90
_cell_volume                       485.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mn3+   3.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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
  Mn1   Mn3+   4 e -0.00446(9) 0.37443(5) 0.1265(1) 1.  0 d
  P1    P5+    4 e 0.2509(1) 0.46294(9) 0.6525(2) 1.  0 d
  P2    P5+    4 e 0.2423(1) 0.17624(9) 0.0625(2) 1.  0 d
  O1    O2-    4 e 0.1630(4) 0.0703(2) 0.9086(7) 1.  0 d
  O2    O2-    4 e 0.1983(4) 0.4020(3) 0.3868(7) 1.  0 d
  O3    O2-    4 e 0.3901(4) 0.2079(3) 0.9281(6) 1.  0 d
  O4    O2-    4 e 0.0990(4) 0.4875(2) 0.7936(6) 1.  0 d
  O5    O2-    4 e 0.2937(4) 0.1490(2) 0.3666(6) 1.  0 d
  O6    O2-    4 e 0.0943(4) 0.2525(3) 0.0032(7) 1.  0 d
  O7    O2-    4 e 0.3968(4) 0.4090(3) 0.8463(7) 1.  0 d
  H1    H1+    4 e 0.406(7) 0.342(5) 0.85(1) 1.  0 d
_refine_ls_R_factor_all            0.028