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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001859.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_1001859
_chemical_name_systematic          'Calcium caesium niobiophosphate *'
_chemical_formula_structural       'Ca0.504 Cs2 (Nb6 P3 O24)'
_chemical_formula_sum            'Ca0.504 Cs2 Nb6 O24 P3'
_[local]_cod_chemical_formula_sum_orig 'Ca.504 Cs2 Nb6 O24 P3'
_publ_section_title
;
A niobium phosphate with a tunnel structure: Ca0.5Cs2Nb6P3O24
;
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 2 H'
loop_
_publ_author_name
  'Costentin, G'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    90
_journal_year                      1991
_journal_page_first                279
_journal_page_last                 284
_cell_length_a                     13.3799(9)
_cell_length_b                     13.3799(9)
_cell_length_c                     10.3713(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1607.9
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Nb5+   4.999
  P5+    5.000
  O2-   -2.000
  Ca2+   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+  18 f 0.3587(1) 0.3353(1) 0.2211(2) 0.333  0 d
  Nb1   Nb5+  18 f 0.52097(2) 0.16219(2) 0.01378(3) 1.  0 d
  P1    P5+    9 d 0.22882(9) 0. 0. 1.  0 d
  O1    O2-   18 f 0.1486(2) 0.9776(3) 0.1159(2) 1.  0 d
  O2    O2-    9 e 0.1800(3) 0. 0.5 1.  0 d
  O3    O2-   18 f 0.3459(2) 0.1075(2) 0.0254(3) 1.  0 d
  O4    O2-    9 d 0.4746(3) 0. 0. 1.  0 d
  O5    O2-   18 f 0.6770(2) 0.2174(2) 0.0300(3) 1.  0 d
  Ca1   Ca2+   3 a 0. 0. 0. 0.504  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1001859