#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008552.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_1008552
_chemical_name_systematic          'Dicaesium oxotitanium diphosphate'
_chemical_formula_structural       'Cs2 (Ti O) (P2 O7)'
_chemical_formula_sum              'Cs2 O8 P2 Ti'
_publ_section_title                'Structure cristalline de Cs~2~TiO(P~2~O~7~)'
loop_
_publ_author_name
  'Protas, J'
  'Menaert, B'
  'Marnier, G'
  'Boulanger, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                698
_journal_page_last                 701
_cell_length_a                     7.275(2)
_cell_length_b                     9.452(1)
_cell_length_c                     13.569(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       933.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.65(4)
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Ti4+   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
  Cs1   Cs1+   4 a 0.23640(4) 0.66159(3) 0.59974(2) 1.  0 d
  Cs2   Cs1+   4 a 0.73127(6) 0.38547(4) 0.58795(3) 1.  0 d
  Ti1   Ti4+   4 a 0.7527(1) 0.25361(6) 0.29811(5) 1.  0 d
  P1    P5+    4 a 0.5714(1) 0.00451(9) 0.15922(8) 1.  0 d
  P2    P5+    4 a 0.4752(1) 0.4751(1) 0.84545(8) 1.  0 d
  O1    O2-    4 a 0.5326(4) 0.3717(3) 0.3105(3) 1.  0 d
  O2    O2-    4 a 0.4839(5) 0.5715(5) 0.4346(3) 1.  0 d
  O3    O2-    4 a 0.5785(4) 0.1060(3) 0.2487(3) 1.  0 d
  O4    O2-    4 a 0.2802(4) 0.5599(3) 0.8471(2) 1.  0 d
  O5    O2-    4 a 0.5400(4) 0.4482(4) 0.9468(3) 1.  0 d
  O6    O2-    4 a 0.1976(5) 0.6951(3) 0.0909(2) 1.  0 d
  O7    O2-    4 a 0.5977(4) 0.5728(3) 0.7819(2) 1.  0 d
  O8    O2-    4 a 0.4396(3) 0.3382(3) 0.7870(3) 1.  0 d
_refine_ls_R_factor_all            0.026
_cod_database_code 1008552