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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004113.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_1004113
_chemical_name_systematic          'Disodium copper diphosphate - $-beta'
_chemical_formula_structural       'Na2 Cu (P2 O7)'
_chemical_formula_sum              'Cu Na2 O7 P2'
_publ_section_title
;
The crystal structure of $-alpha- and $-beta- Na2 Cu P2 O7
;
loop_
_publ_author_name
  'Erragh, F'
  'Boukhari, A'
  'Abraham, F'
  'Elouadi, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    120
_journal_year                      1995
_journal_page_first                23
_journal_page_last                 31
_cell_length_a                     14.728(3)
_cell_length_b                     5.698(1)
_cell_length_c                     8.067(1)
_cell_angle_alpha                  90
_cell_angle_beta                   115.15(1)
_cell_angle_gamma                  90
_cell_volume                       612.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.07
_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
  Na1+   1.000
  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 a 0. 0. 0. 1.  0 d
  P1    P5+    8 f 0.10478(3) 0.34114(7) 0.84425(5) 1.  0 d
  Na1   Na1+   8 f 0.27068(6) 0.6399(1) 0.2009(1) 1.  0 d
  O1    O2-    8 f 0.1017(1) 0.2135(2) 0.0077(2) 1.  0 d
  O2    O2-    8 f 0.1878(1) 0.5160(2) 0.8983(2) 1.  0 d
  O3    O2-    8 f 0.1072(1) 0.1677(2) 0.7006(2) 1.  0 d
  O4    O2-    4 e 0. 0.4825(3) 0.75 1.  0 d
_refine_ls_R_factor_all            0.024
_cod_database_code 1004113
_journal_paper_doi 10.1006/jssc.1995.1370