#------------------------------------------------------------------------------
#$Date: 2010-03-31 14:32:11 +0100 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008578.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_1008578
_chemical_name_systematic          'Copper(I) dizirconium phosphate'
_chemical_formula_structural       'Cu Zr2 (P O4)3'
_chemical_formula_sum              'Cu O12 P3 Zr2'
_publ_section_title
;
Structure of CuZr~2~(PO~4~)~3~ by X-ray and neutron powder diffraction
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c H'
loop_
_publ_author_name
  'Bussereau, I'
  'Belkhiria, M S'
  'Gravereau, P'
  'Boireau, A'
  'Soubeyroux, J L'
  'Olazcuaga, R'
  'Le Flem, G'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    48
_journal_year                      1992
_journal_page_first                1741
_journal_page_last                 1744
_cell_length_a                     8.892(1)
_cell_length_b                     8.892(1)
_cell_length_c                     22.190(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1519.5
_cell_formula_units_Z              6
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-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,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+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,1/6-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '2/3+x-y,1/3-y,5/6-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Zr4+   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
  Cu1   Cu1+  36 f 0.046(2) -0.093(2) 0. 0.1667  0 d
  Zr1   Zr4+  12 c 0. 0. 0.142(1) 1.  0 d
  P1    P5+   18 e 0.286(1) 0. 0.25 1.  0 d
  O1    O2-   36 f 0.187(1) -0.009(1) 0.194(1) 1.  0 d
  O2    O2-   36 f 0.198(1) 0.171(1) 0.085(1) 1.  0 d
_refine_ls_R_factor_all            0.056
_cod_database_code 1008578