#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001653.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_1001653
_chemical_name_systematic          'Barium phyllo-bis(phosphato)molybdate'
_chemical_formula_structural       'Ba Mo (P O4)2'
_chemical_formula_sum              'Ba Mo O8 P2'
_publ_section_title
;
A Mo(IV) monophosphate, Ba Mo (P O4)2, with the yavapaiite layer
structure
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Chardon, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    116
_journal_year                      1995
_journal_page_first                364
_journal_page_last                 368
_cell_length_a                     8.211(1)
_cell_length_b                     5.2757(6)
_cell_length_c                     7.816(2)
_cell_angle_alpha                  90
_cell_angle_beta                   94.778(1)
_cell_angle_gamma                  90
_cell_volume                       337.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mo4+   4.000
  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 a 0. 0. 0. 1.  0 d
  Mo1   Mo4+   2 c 0. 0. 0.5 1.  0 d
  P1    P5+    4 i 0.1294(2) 0.5 0.2899(2) 1.  0 d
  O1    O2-    8 j 0.0242(4) 0.2610(6) 0.3123(4) 1.  0 d
  O2    O2-    4 i 0.2652(5) 0.5 0.4392(6) 1.  0 d
  O3    O2-    4 i 0.1862(6) 0.5 0.1122(6) 1.  0 d
_refine_ls_R_factor_all            0.03