#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001448.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_1001448
_chemical_name_systematic          'Barium dimolybdo(V)tetraphosphate'
_chemical_formula_structural       'Ba (Mo2 P4 O16)'
_chemical_formula_sum              'Ba Mo2 O16 P4'
_publ_section_title
;
A molybdenum V diphosphate, BaMo~2~P~4~O~16~
;
loop_
_publ_author_name
  'Costentin, G'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    89
_journal_year                      1990
_journal_page_first                83
_journal_page_last                 87
_cell_length_a                     6.4394(4)
_cell_length_b                     12.378(1)
_cell_length_c                     9.1613(7)
_cell_angle_alpha                  90
_cell_angle_beta                   123.92(1)
_cell_angle_gamma                  90
_cell_volume                       605.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mo5+   5.000
  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
  Ba1   Ba2+   2 c 0. 0. 0.5 1.  0 d
  Mo1   Mo5+   4 e 0.45795(9) 0.18924(5) 0.16072(6) 1.  0 d
  P1    P5+    4 e 0.8753(3) 0.3066(2) 0.5674(2) 1.  0 d
  P2    P5+    4 e 0.6571(3) 0.4437(2) 0.2509(2) 1.  0 d
  O1    O2-    4 e 0.3140(8) 0.1557(5) -0.0495(6) 1.  0 d
  O2    O2-    4 e 0.8063(7) 0.1706(4) 0.1980(5) 1.  0 d
  O3    O2-    4 e 0.4659(8) 0.3520(4) 0.1501(6) 1.  0 d
  O4    O2-    4 e 0.1551(7) 0.2127(4) 0.1684(6) 1.  0 d
  O5    O2-    4 e 0.5054(8) 0.0380(4) 0.2584(6) 1.  0 d
  O6    O2-    4 e 0.7234(8) 0.2161(4) 0.4423(6) 1.  0 d
  O7    O2-    4 e 0.8196(8) 0.4130(4) 0.4542(6) 1.  0 d
  O8    O2-    4 e 0.8224(8) 0.4695(5) 0.1927(6) 1.  0 d
_refine_ls_R_factor_all            0.031
_cod_database_code 1001448