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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001236.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_1001236
_chemical_name_systematic
;
Tetrapotassium 52-oxo-octamolybdo(V)dodecaphosphate
;
_chemical_formula_structural       'K4 Mo8 P12 O52'
_chemical_formula_sum              'K4 Mo8 O52 P12'
_publ_section_title
;
K~4~ Mo~8~ P~12~ O~52~, A Tunnel Structure Characterized by an Unusual
Valence of Molybdenum
;
loop_
_publ_author_name
  'Leclaire, A'
  'Monier, J C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    48
_journal_year                      1983
_journal_page_first                147
_journal_page_last                 153
_cell_length_a                     10.7433(16)
_cell_length_b                     14.0839(9)
_cell_length_c                     8.8519(7)
_cell_angle_alpha                  90
_cell_angle_beta                   126.42(1)
_cell_angle_gamma                  90
_cell_volume                       1077.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  K1+    1.000
  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
  Mo1   Mo5+   8 f 0.24451(1) 0.08184(1) 0.17016(2) 1.  0 d
  K1    K1+    4 d 0.25 0.25 0.5 1.  0 d
  P1    P5+    8 f 0.44330(4) 0.20465(3) 0.06075(5) 1.  0 d
  P2    P5+    4 e 0. 0.01061(4) 0.25 1.  0 d
  O1    O2-    8 f 0.13420(13) 0.07401(9) 0.29269(16) 1.  0 d
  O2    O2-    8 f 0.41202(12) 0.15738(10) 0.40193(16) 1.  0 d
  O3    O2-    8 f 0.32876(15) 0.13034(10) 0.03349(18) 1.  0 d
  O4    O2-    8 f 0.12483(16) 0.22548(9) 0.09672(17) 1.  0 d
  O5    O2-    8 f 0.05233(13) 0.05186(8) -0.08101(15) 1.  0 d
  O6    O2-    8 f 0.32703(21) -0.02462(12) 0.22922(25) 1.  0 d
  O7    O2-    4 e 0.5 0.26041(12) 0.25 1.  0 d
_refine_ls_R_factor_all            0.026
_cod_database_code 1001236
_journal_paper_doi 10.1016/0022-4596(83)90069-5