data_1001334
_chemical_name_systematic          'Caesium molybdosilicophosphate *'
_chemical_formula_structural       'Cs (Mo3 P5.8 Si2 O25)'
_chemical_formula_sum              'Cs Mo3 O25 P5.8 Si2'
_publ_section_title                'Structure of Cs Mo~3~ P~5.8~ Si~2~ O~25~'
loop_
_publ_author_name
  'Leclaire, A'
  'Monier, J C'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    41
_journal_year                      1985
_journal_page_first                1719
_journal_page_last                 1720
_cell_length_a                     8.2642(5)
_cell_length_b                     8.2642(5)
_cell_length_c                     17.559(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1038.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -3 1 c'
_symmetry_Int_Tables_number        163
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,1/2+z'
  '-x,y-x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,1/2-z'
  'x,x-y,1/2-z'
  'y-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  Cs1+   1.000
  P4+    4.000
  Si4+   4.000
  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   Mo6+   4 f 0.3333 -0.3333 0.02137(4) 1.  0 d
  Mo2   Mo6+   2 d -0.3333 0.3333 0.25 1.  0 d
  Cs1   Cs1+   2 c 0.3333 -0.3333 0.25 1.  0 d
  P1    P4+   12 i 0.37931(20) 0.32974(27) 0.11024(7) 0.967  0 d
  Si1   Si4+   4 e 0. 0. 0.09030(15) 1.  0 d
  O1    O2-   12 i 0.11095(65) -0.41158(58) 0.09285(24) 1.  0 d
  O2    O2-   12 i -0.19291(65) 0.24313(65) 0.45308(22) 1.  0 d
  O3    O2-   12 i 0.46617(68) 0.33466(92) 0.18691(20) 1.  0 d
  O4    O2-    2 b 0. 0. 0. 1.  0 d
  O5    O2-   12 i 0.03544(61) -0.16229(57) 0.12292(24) 1.  0 d
_refine_ls_R_factor_all            0.028