#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007213.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_1007213
_chemical_name_systematic          'Diberyllium rubidium triphosphate'
_chemical_formula_structural       'Be2 Rb (P3 O10)'
_chemical_formula_sum              'Be2 O10 P3 Rb'
_publ_section_title
;
Preparation chimique et etude structurale d'un nouveau triphosphate:
Be~2~RbP~3~O~10~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M - T'
  'Durif, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_coden_ASTM                CRAMED
_journal_volume                    316
_journal_year                      1993
_journal_page_first                609
_journal_page_last                 614
_cell_length_a                     12.177(8)
_cell_length_b                     8.703(5)
_cell_length_c                     8.910(5)
_cell_angle_alpha                  90
_cell_angle_beta                   117.32(5)
_cell_angle_gamma                  90
_cell_volume                       838.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  P5+    5.000
  Be2+   2.000
  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
  Rb1   Rb1+   4 e 0. 0.30010(3) 0.25 1.  0 d
  P1    P5+    8 f 0.18251(3) 0.68555(4) 0.24581(4) 1.  0 d
  P2    P5+    4 e 0. 0.11798(6) 0.75 1.  0 d
  Be1   Be2+   8 f 0.2437(2) 0.4564(2) 0.0620(2) 1.  0 d
  O1    O2-    8 f 0.1705(1) 0.4318(1) 0.8617(1) 1.  0 d
  O2    O2-    8 f 0.22430(9) 0.3108(1) 0.1636(1) 1.  0 d
  O3    O2-    8 f 0.3049(1) 0.1154(1) 0.3996(1) 1.  0 d
  O4    O2-    8 f 0.45115(9) 0.2719(1) 0.3478(1) 1.  0 d
  O5    O2-    8 f 0.10564(9) 0.9734(1) 0.3764(1) 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
  Rb1   0.02070(8) 0. 0.00470(6) 0.01546(8) 0. 0.02173(8)
  P1    0.00857(9) 0.0006(1) 0.00381(7) 0.0068(1) -0.0004(1) 0.00667(9)
  P2    0.0067(1) 0. 0.0042(1) 0.0073(2) 0. 0.0100(2)
  Be1   0.0102(5) 0.0017(5) 0.0041(4) 0.0089(6) -0.0004(5) 0.0084(6)
  O1    0.0099(3) 0.0013(3) 0.0056(2) 0.0098(3) 0.0028(3) 0.0133(3)
  O2    0.0175(3) -0.0039(3) 0.0082(2) 0.0100(4) 0.0005(3) 0.0102(3)
  O3    0.0151(3) 0.0016(3) 0.0043(2) 0.0115(4) -0.0018(3) 0.0081(3)
  O4    0.0090(3) -0.0020(3) 0.0038(2) 0.0113(4) 0.0010(3) 0.0096(3)
  O5    0.0086(3) -0.0016(3) 0.0055(3) 0.0121(4) -0.0047(3) 0.0162(4)
_refine_ls_R_factor_all            0.017
_cod_database_code 1007213