#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007060.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_1007060
_chemical_name_systematic          'Copper cyclo-tetraphosphate'
_chemical_formula_structural       'Cu2 P4 O12'
_chemical_formula_sum              'Cu2 O12 P4'
_publ_section_title                'Etude systematique des phosphates condenses'
loop_
_publ_author_name
  'Laugt, M'
  'Durif, A'
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_coden_ASTM                SESOLV
_journal_volume                    1972
_journal_year                      1972
_journal_page_first                157
_journal_page_last                 175
_cell_length_a                     12.562
_cell_length_b                     8.088
_cell_length_c                     9.574
_cell_angle_alpha                  90
_cell_angle_beta                   118.58
_cell_angle_gamma                  90
_cell_volume                       854.2
_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
  Cu2+   2.000
  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   Cu2+   4 c 0.25 0.25 0. 1.  0 d
  Cu2   Cu2+   4 e 0. 0.55410(16) 0.25 1.  0 d
  P1    P5+    8 f 0.31167(17) 0.50197(24) 0.30487(22) 1.  0 d
  P2    P5+    8 f 0.51093(16) 0.74175(24) 0.47652(21) 1.  0 d
  O1    O2-    8 f 0.41945(52) 0.62695(77) 0.33467(67) 1.  0 d
  O2    O2-    8 f 0.37219(54) 0.37105(79) 0.44606(74) 1.  0 d
  O3    O2-    8 f 0.27059(58) 0.42681(77) 0.14731(71) 1.  0 d
  O4    O2-    8 f 0.21697(51) 0.59032(70) 0.32839(67) 1.  0 d
  O5    O2-    8 f 0.53844(52) 0.23235(70) 0.40920(68) 1.  0 d
  O6    O2-    8 f 0.45884(56) 0.11302(75) 0.59067(71) 1.  0 d
_cod_database_code 1007060