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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000101.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_1000101
_chemical_name_systematic          'Cobalt bis(hydrogenphosphate) dihydroxide'
_chemical_formula_structural       'Co3 (H P O4)2 (O H)2'
_chemical_formula_sum            'Co3 H4 O10 P2'
_[local]_cod_chemical_formula_sum_orig 'H4 Co3 O10 P2'
_publ_section_title
;
Synthesis, crystal structure, and magnetic properties of
Co~3~(HPO~4~)~2~(OH)~2~ related to the mineral lazulite
;
loop_
_publ_author_name
  'Pizarro, J L'
  'Villeneuve, G'
  'Hagenmuller, P'
  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    92
_journal_year                      1991
_journal_page_first                273
_journal_page_last                 285
_cell_length_a                     7.531(1)
_cell_length_b                     7.516(1)
_cell_length_c                     7.700(2)
_cell_angle_alpha                  90
_cell_angle_beta                   121.91(1)
_cell_angle_gamma                  90
_cell_volume                       370.0
_cell_formula_units_Z              2
_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
  Co2+   2.000
  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
  Co1   Co2+   4 e 0.2244(2) 0.2734(2) 0.9806(2) 1.  0 d
  Co2   Co2+   2 d 0.5 0. 0. 1.  0 d
  P1    P5+    4 e 0.9973(4) 0.1170(3) 0.2635(4) 1.  0 d
  O1    O2-    4 e 0.2177(7) 0.0293(7) 0.3896(7) 1.  0 d
  O2    O2-    4 e 0.6728(8) 0.4862(7) 0.3538(8) 1.  0 d
  O3    O2-    4 e 0.0153(7) 0.2486(8) 0.1063(7) 1.  0 d
  O4    O2-    4 e 0.5432(7) 0.7317(8) 0.0997(7) 1.  0 d
  O5    O2-    4 e 0.0260(7) 0.6281(6) 0.2745(7) 1.  2 d
  H1    H1+    4 e -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.025
_cod_database_code 1000101