#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001380.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_1001380
_chemical_name_systematic
;
Potassium tecto-dimolybdeno(V)triphosphate - $-delta
;
_chemical_formula_structural       'K (Mo2 P3 O13)'
_chemical_formula_sum              'K Mo2 O13 P3'
_publ_section_title
;
A novel form of molybdenum (V) phosphate: $-delta K Mo~2~ P~3~ O~13~
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    188
_journal_year                      1989
_journal_page_first                77
_journal_page_last                 83
_cell_length_a                     8.846(8)
_cell_length_b                     8.846(9)
_cell_length_c                     10.01(1)
_cell_angle_alpha                  56.488(8)
_cell_angle_beta                   55.588(7)
_cell_angle_gamma                  68.868(7)
_cell_volume                       537.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  P5+    5.000
  K1+    1.000
  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+   2 i 0.00751(2) 0.17364(2) 0.16264(2) 0.5  0 d
  Mo2   Mo5+   2 i 0.34382(2) 0.33738(2) 0.32635(2) 0.5  0 d
  P1    P5+    2 i 0.26056(7) 0.48946(7) -0.01052(7) 0.5  0 d
  P2    P5+    2 i 0.08727(7) -0.26151(7) 0.35204(7) 0.5  0 d
  P3    P5+    2 i -0.1780(2) -0.1480(2) 0.2390(2) 0.5  0 d
  K1    K1+    1 d 0.5 0. 0. 0.5  0 d
  K2    K1+    1 h 0.5 0.5 0.5 0.5  0 d
  O1    O2-    2 i -0.0816(2) 0.3959(2) 0.0006(2) 0.5  0 d
  O2    O2-    2 i 0.1977(2) 0.1501(3) -0.1011(2) 0.5  0 d
  O3    O2-    2 i 0.2327(2) 0.2916(2) 0.0600(3) 0.5  0 d
  O4    O2-    2 i 0.1477(2) -0.0693(2) 0.2543(2) 0.5  0 d
  O5    O2-    2 i -0.1649(2) 0.0411(2) 0.1981(3) 0.5  0 d
  O6    O2-    2 i -0.1220(3) 0.1973(3) 0.3516(3) 0.5  0 d
  O7    O2-    2 i 0.3147(2) 0.4996(2) 0.1041(2) 0.5  0 d
  O8    O2-    2 i 0.5842(2) 0.4398(3) 0.2087(2) 0.5  0 d
  O9    O2-    2 i 0.2462(2) 0.6009(2) 0.3503(3) 0.5  0 d
  O10   O2-    2 i 0.3327(2) 0.2453(2) 0.5695(2) 0.5  0 d
  O11   O2-    2 i 0.0741(2) 0.3017(3) 0.4590(2) 0.5  0 d
  O12   O2-    2 i 0.4264(3) 0.1490(3) 0.3023(3) 0.5  0 d
  O13   O2-    2 i 0.0109(2) -0.2605(2) 0.2392(2) 0.5  0 d
_refine_ls_R_factor_all            0.022
_cod_database_code 1001380