#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000337.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_1000337
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
Structure determination of Na₂PdP₂O₇ from X-ray powder diffraction
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              83
_journal_page_last               94
_journal_volume                  29
_journal_year                    1992
_chemical_formula_structural     'Na2 Pd (P2 O7)'
_chemical_formula_sum            'Na2 O7 P2 Pd'
_chemical_name_systematic        'Disodium palladium diphosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.11(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.693(3)
_cell_length_b                   5.8551(4)
_cell_length_c                   7.922(2)
_cell_volume                     622.1
_refine_ls_R_factor_all          0.02
_cod_database_code               1000337
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_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
Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f 0.1058(2) 0.3456(5) 0.8418(5) 1. 0 d
Na1 Na1+ 8 f 0.2265(3) 0.8651(7) 0.8012(6) 1. 0 d
O1 O2- 8 f 0.8124(4) 0.5168(13) 0.6029(8) 1. 0 d
O2 O2- 4 e 0. 0.4801(19) 0.75 1. 0 d
O3 O2- 8 f 0.8877(5) 0.1800(12) 0.8067(10) 1. 0 d
O4 O2- 8 f 0.6066(5) 0.2821(14) 0.5177(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
