#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007228.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_1007228
_chemical_name_systematic          'Lead rubidium catena-tris(phosphate(V))'
_chemical_formula_structural       'Pb Rb (P O3)3'
_chemical_formula_sum              'O9 P3 Pb Rb'
_publ_section_title
;
The Pb (P O3)2-Rb (P O3) phase-equilibrium crystal structure of Pb Rb
(P O3)3
;
loop_
_publ_author_name
  'Prisset, J - L'
  'Averbuch-Pouchot, M - T'
  'Durif, A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    31
_journal_year                      1994
_journal_page_first                37
_journal_page_last                 46
_cell_length_a                     14.05(3)
_cell_length_b                     17.09(4)
_cell_length_c                     7.228(3)
_cell_angle_alpha                  90
_cell_angle_beta                   103.85(5)
_cell_angle_gamma                  90
_cell_volume                       1685.1
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  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
  Pb1   Pb2+   4 e 0.38053(6) 0.07070(5) 0.0862(1) 1.  0 d
  Pb2   Pb2+   4 e 0.86990(6) 0.07549(5) 0.0391(1) 1.  0 d
  Rb1   Rb1+   4 e -0.0010(2) 0.1732(1) 0.6520(3) 1.  0 d
  Rb2   Rb1+   4 e 0.4496(2) 0.8389(1) 0.3299(3) 1.  0 d
  P1    P5+    4 e 0.8598(4) 0.6355(3) 0.3397(8) 1.  0 d
  P2    P5+    4 e 0.1368(4) 0.4914(3) 0.9137(8) 1.  0 d
  P3    P5+    4 e 0.6477(4) 0.4891(3) -0.0125(9) 1.  0 d
  P4    P5+    4 e 0.3597(4) 0.6250(3) 0.3149(8) 1.  0 d
  P5    P5+    4 e 0.8107(4) 0.2771(3) 0.8724(8) 1.  0 d
  P6    P5+    4 e 0.1972(4) 0.7523(3) 0.7325(8) 1.  0 d
  O1    O2-    4 e 0.154(1) 0.4005(9) 0.867(2) 1.  0 d
  O2    O2-    4 e 0.305(1) 0.9128(8) 0.952(2) 1.  0 d
  O3    O2-    4 e 0.538(1) 0.1518(9) 0.074(2) 1.  0 d
  O4    O2-    4 e 0.239(1) 0.5309(8) 0.914(3) 1.  0 d
  O5    O2-    4 e 0.063(1) 0.525(1) 0.744(2) 1.  0 d
  O6    O2-    4 e 0.882(1) 0.508(1) 0.893(2) 1.  0 d
  O7    O2-    4 e 0.882(1) 0.9041(9) 0.618(2) 1.  0 d
  O8    O2-    4 e 0.903(1) -0.010(1) 0.355(2) 1.  0 d
  O9    O2-    4 e 0.365(1) 0.4471(9) 0.154(2) 1.  0 d
  O10   O2-    4 e 0.798(1) 0.7979(8) 0.738(2) 1.  0 d
  O11   O2-    4 e 0.203(1) 0.070(1) 0.110(2) 1.  0 d
  O12   O2-    4 e 0.045(1) 0.153(1) 0.066(3) 1.  0 d
  O13   O2-    4 e 0.692(1) 0.8000(9) 0.413(2) 1.  0 d
  O14   O2-    4 e 0.616(1) 0.832(1) 0.671(2) 1.  0 d
  O15   O2-    4 e 0.821(1) 0.1915(9) 0.854(2) 1.  0 d
  O16   O2-    4 e 0.810(1) 0.7201(9) 0.290(3) 1.  0 d
  O17   O2-    4 e 0.687(1) 0.802(1) 0.072(2) 1.  0 d
  O18   O2-    4 e 0.132(1) 0.8213(9) 0.720(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Pb1   0.0185(3) -0.0009(4) 0.0044(3) 0.0134(3) -0.0026(4) 0.0144(3)
  Pb2   0.0166(3) 0.0011(4) 0.0049(3) 0.0116(3) 0.0006(4) 0.0189(3)
  Rb1   0.026(1) -0.0057(9) 0.0031(8) 0.022(1) 0.0010(9) 0.022(1)
  Rb2   0.032(1) -0.0016(9) 0.0038(9) 0.0204(9) -0.0007(9) 0.020(1)
  P1    0.015(2) 0.004(2) 0.005(2) 0.011(2) -0.001(2) 0.017(3)
  P2    0.014(2) -0.001(2) 0.008(2) 0.017(2) -0.002(2) 0.017(3)
  P3    0.029(3) 0.002(2) 0.006(2) 0.009(2) -0.004(2) 0.022(3)
  P4    0.014(2) -0.002(2) 0.002(2) 0.014(2) 0.001(2) 0.018(3)
  P5    0.021(2) 0.003(2) 0.005(2) 0.010(2) .000(2) 0.014(2)
  P6    0.016(2) -0.005(2) 0.004(2) 0.009(2) -0.001(2) 0.011(2)
  O1    0.031(8) 0.007(6) 0.009(6) 0.008(6) -0.001(6) 0.016(7)
  O2    0.014(6) -0.007(5) 0.006(5) 0.016(7) -0.008(5) 0.006(6)
  O3    0.013(6) 0.008(6) 0.003(6) 0.021(7) -0.008(6) 0.017(7)
  O4    0.005(6) 0.001(5) -0.002(7) 0.005(6) 0.002(7) 0.05(1)
  O5    0.036(8) -0.009(7) 0.022(6) 0.020(8) .000(7) 0.023(7)
  O6    0.029(8) -0.019(7) 0.002(7) 0.022(7) -0.002(6) 0.018(8)
  O7    0.032(8) 0.007(6) 0.012(6) 0.018(7) 0.003(6) 0.015(7)
  O8    0.033(8) 0.011(7) 0.009(6) 0.025(8) -0.001(7) 0.015(7)
  O9    0.032(8) -0.004(7) 0.008(7) 0.016(7) 0.016(7) 0.034(9)
  O10   0.022(7) 0.002(6) -0.004(7) 0.004(6) 0.005(7) 0.033(9)
  O11   0.020(7) 0.003(7) 0.001(6) 0.015(6) -0.011(8) 0.031(8)
  O12   0.005(6) -0.005(7) -0.007(6) 0.033(9) .000(8) 0.032(9)
  O13   0.06(1) -0.005(7) 0.024(7) 0.005(6) -0.008(6) 0.028(8)
  O14   0.015(6) 0.006(6) 0.005(6) 0.020(8) -0.004(7) 0.028(8)
  O15   0.038(9) 0.002(7) 0.003(7) 0.008(7) -0.002(7) 0.023(8)
  O16   0.018(7) 0.005(6) 0.010(7) 0.010(7) 0.001(7) 0.05(1)
  O17   0.033(9) .000(7) 0.001(7) 0.026(8) 0.001(7) 0.013(8)
  O18   0.034(8) .000(7) 0.004(7) 0.010(7) 0.003(7) 0.023(8)
_refine_ls_R_factor_all            0.043
_cod_database_code 1007228