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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/1/00/41/1004112.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_1004112
_chemical_name_systematic          'Disodium copper diphosphate - $-alpha'
_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                     8.823(3)
_cell_length_b                     13.494(3)
_cell_length_c                     5.108(2)
_cell_angle_alpha                  90
_cell_angle_beta                   92.77(3)
_cell_angle_gamma                  90
_cell_volume                       607.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.15
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-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 e 0.25768(3) 0.15840(2) 0.20512(5) 1.  0 d
  P1    P5+    4 e 0.72850(6) 0.46307(4) 0.20705(10) 1.  0 d
  P2    P5+    4 e 0.95594(6) 0.31901(4) 0.2288(1) 1.  0 d
  Na1   Na1+   4 e 0.6517(1) 0.2082(1) 0.2335(2) 1.  0 d
  Na2   Na1+   4 e 0.1308(1) 0.8902(1) 0.2188(2) 1.  0 d
  O1    O2-    4 e 0.9119(2) 0.2756(1) 0.4915(3) 1.  0 d
  O2    O2-    4 e 0.8603(2) 0.2741(1) 0.0019(3) 1.  0 d
  O3    O2-    4 e 0.6785(2) 0.4470(1) -0.0808(3) 1.  0 d
  O4    O2-    4 e 0.6503(2) 0.3873(1) 0.3816(2) 1.  0 d
  O5    O2-    4 e 0.7153(2) 0.5674(1) 0.2945(3) 1.  0 d
  O6    O2-    4 e 0.1232(2) 0.3120(1) 0.1925(3) 1.  0 d
  O7    O2-    4 e 0.9084(2) 0.4344(1) 0.2344(3) 1.  0 d
_refine_ls_R_factor_all            0.02
_cod_database_code 1004112
_journal_paper_doi 10.1006/jssc.1995.1370