#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007023.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_1007023
_chemical_name_systematic          'Copper oxide bis(phosphate)'
_chemical_formula_structural       'CU4 (P O4)2 O'
_chemical_formula_sum              'Cu4 O9 P2'
_publ_section_title
;
Structure cristalline de  Cu~4~ (P O~4~)~2~ O
;
loop_
_publ_author_name
  'Brunel-Lauegt, M'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    25
_journal_year                      1978
_journal_page_first                39
_journal_page_last                 47
_cell_length_a                     7.528(2)
_cell_length_b                     8.090(2)
_cell_length_c                     6.272(1)
_cell_angle_alpha                  113.68(2)
_cell_angle_beta                   81.56(2)
_cell_angle_gamma                  105.77(2)
_cell_volume                       336.3
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.5
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-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+   2 i 0.1277(2) 0.2631(1) 0.3556(2) 1.  0 d
  Cu2   Cu2+   2 i 0.6683(1) 0.4384(1) 0.7839(2) 1.  0 d
  Cu3   Cu2+   2 i 0.8940(1) 0.7435(1) 0.1282(2) 1.  0 d
  Cu4   Cu2+   2 i 0.6185(1) 0.9140(1) 0.0653(2) 1.  0 d
  P1    P5+    2 i 0.7360(3) 0.3494(3) 0.2204(3) 1.  0 d
  P2    P5+    2 i 0.2155(3) 0.9195(3) 0.4193(3) 1.  0 d
  O1    O2-    2 i 0.2740(7) 0.2949(7) 0.0951(9) 1.  0 d
  O2    O2-    2 i 0.0319(8) 0.7606(8) 0.3786(10) 1.  0 d
  O3    O2-    2 i 0.5847(7) 0.1681(8) 0.1539(9) 1.  0 d
  O4    O2-    2 i 0.7800(8) 0.9661(8) 0.3168(10) 1.  0 d
  O5    O2-    2 i 0.2046(8) 0.0348(8) 0.2855(10) 1.  0 d
  O6    O2-    2 i 0.3771(7) 0.8268(7) 0.3307(9) 1.  0 d
  O7    O2-    2 i 0.7019(9) 0.4735(8) 0.1051(10) 1.  0 d
  O8    O2-    2 i 0.9282(8) 0.3092(9) 0.1538(11) 1.  0 d
  O9    O2-    2 i 0.2740(8) 0.5373(8) 0.5145(9) 1.  0 d
_refine_ls_R_factor_all            0.041
_cod_database_code 1007023