#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001611.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_1001611
_chemical_name_systematic          'Barium phyllo-tetramolybdo(V)diphosphate'
_chemical_formula_structural       'Ba (Mo4 P2 O16)'
_chemical_formula_sum              'Ba Mo4 O16 P2'
_publ_section_title
;
A molybdenum(V) monophosphate with a layer structure,
BaMo~4~O~8~(PO~4~)~2~
;
loop_
_publ_author_name
  'Borel, M M'
  'Chardon, J'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    112
_journal_year                      1994
_journal_page_first                317
_journal_page_last                 321
_cell_length_a                     7.475(1)
_cell_length_b                     7.475(1)
_cell_length_c                     11.156(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       623.3
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.7
_symmetry_space_group_name_H-M     'I -4 2 m'
_symmetry_Int_Tables_number        121
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,-z'
  'x,-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  'y,x,z'
  '-y,-x,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,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 a 0. 0. 0. 1.  0 d
  Mo1   Mo5+   8 i 0.87680(3) 0.87680(3) 0.62921(3) 1.  0 d
  P1    P5+    4 c 0.5 0. 0.5 1.  0 d
  O1    O2-    8 i 0.8704(3) 0.1296(3) 0.5872(3) 1.  0 d
  O2    O2-   16 j 0.6127(3) 0.8742(4) 0.5783(2) 1.  0 d
  O3    O2-    8 i 0.8591(4) 0.8591(4) 0.7793(3) 1.  0 d
_refine_ls_R_factor_all            0.019
_cod_database_code 1001611