#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001350.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_1001350
_chemical_name_systematic          'Rubidium dimolybdenotriphosphate(V)'
_chemical_formula_structural       'Rb (Mo2 P3 O12)'
_chemical_formula_sum              'Mo2 O12 P3 Rb'
_publ_section_title
;
Small atomic displacements in the molybdenophosphates A Mo~2~ P~3~
O~12~ (A = K, Rb, Tl).
;
loop_
_publ_author_name
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    44
_journal_year                      1988
_journal_page_first                226
_journal_page_last                 229
_cell_length_a                     8.8314(8)
_cell_length_b                     9.2368(7)
_cell_length_c                     12.3051(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1003.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c m'
_symmetry_Int_Tables_number        57
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  'x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.000
  Rb1+   1.000
  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
  Mo1   Mo4+   8 e 0.24652(4) 0.02802(3) 0.10087(2) 1.  0 d
  Rb1   Rb1+   4 d -0.18821(22) 0.16311(14) 0.25 1.  0 d
  P1    P5+    4 c -0.02482(18) 0.25 0. 1.  0 d
  P2    P5+    8 e 0.40860(14) 0.36033(12) 0.12994(10) 1.  0 d
  O1    O2-    4 d 0.21299(61) 0.01666(57) 0.25 1.  0 d
  O2    O2-    8 e 0.12278(66) -0.14951(54) 0.06757(42) 1.  0 d
  O3    O2-    8 e 0.30063(49) 0.04952(43) -0.06219(30) 1.  0 d
  O4    O2-    8 e 0.38755(52) 0.19860(39) 0.12234(37) 1.  0 d
  O5    O2-    8 e 0.42622(45) -0.10685(46) 0.11402(40) 1.  0 d
  O6    O2-    8 e 0.07001(52) 0.16336(52) 0.08040(37) 1.  0 d
  O7    O2-    4 d 0.36130(82) 0.41003(69) 0.25 1.  0 d
_refine_ls_R_factor_all            0.044