#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001349.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_1001349
_chemical_name_systematic          'Potassium dimolybdenophosphate(V)'
_chemical_formula_structural       'K (Mo2 P3 O12)'
_chemical_formula_sum              'K Mo2 O12 P3'
_publ_section_title
;
Small atomic displacements in the molybdenophosphates A Mo~2~ P~3~
O~12~ (A = K, Rb, Tl).
;
loop_
_publ_author_name
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    44
_journal_year                      1988
_journal_page_first                226
_journal_page_last                 229
_cell_length_a                     17.6398(14)
_cell_length_b                     9.1761(4)
_cell_length_c                     12.3000(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1990.9
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.000
  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   Mo4+   8 d 0.12134(3) 0.02863(11) 0.10175(12) 1.  0 d
  Mo2   Mo4+   8 d 0.12450(4) 0.47391(11) 0.60141(11) 1.  0 d
  K1    K1+    4 c 0.10031(39) 0.66689(67) 0.25 1.  0 d
  K2    K1+    4 c 0.08105(32) 0.84247(80) 0.75 1.  0 d
  P1    P5+    8 d 0.01489(6) 0.74720(45) 0.00178(45) 1.  0 d
  P2    P5+    8 d 0.20556(11) 0.35957(26) 0.12961(38) 1.  0 d
  P3    P5+    8 d 0.19862(11) 0.12906(26) 0.63085(39) 1.  0 d
  O1    O2-    4 c 0.10472(45) 0.02559(130) 0.25 1.  0 d
  O2    O2-    4 c 0.10652(49) 0.48839(129) 0.75 1.  0 d
  O3    O2-    8 d 0.05640(37) -0.15278(87) 0.08164(71) 1.  0 d
  O4    O2-    8 d 0.07186(31) 0.66286(80) 0.56816(67) 1.  0 d
  O5    O2-    8 d 0.15340(34) 0.45462(92) 0.43975(94) 1.  0 d
  O6    O2-    8 d 0.14505(37) 0.03630(117) -0.06255(111) 1.  0 d
  O7    O2-    8 d 0.19308(36) 0.19962(84) 0.11840(92) 1.  0 d
  O8    O2-    8 d 0.18794(42) 0.29250(91) 0.62266(90) 1.  0 d
  O9    O2-    8 d 0.21839(34) 0.59600(96) 0.61991(80) 1.  0 d
  O10   O2-    8 d 0.21117(36) -0.11109(103) 0.11836(105) 1.  0 d
  O11   O2-    8 d 0.03343(41) 0.16459(119) 0.07897(94) 1.  0 d
  O12   O2-    8 d 0.02990(38) 0.35452(109) 0.57243(105) 1.  0 d
  O13   O2-    4 c 0.17997(51) 0.40904(135) 0.25 1.  0 d
  O14   O2-    4 c 0.17094(65) 0.08079(164) 0.75 1.  0 d
_refine_ls_R_factor_all            0.028