#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001596.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_1001596
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title              CdV₂(P₂O₇)₂
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              840
_journal_page_last               842
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'Cd V2 (P2 O7)2'
_chemical_formula_sum            'Cd O14 P4 V2'
_chemical_name_systematic        'Cadmium divanadium(III) bis(diphosphate)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.41(1)
_cell_angle_beta                 87.77(1)
_cell_angle_gamma                73.16(1)
_cell_formula_units_Z            1
_cell_length_a                   4.7833(6)
_cell_length_b                   6.9698(8)
_cell_length_c                   7.7644(8)
_cell_volume                     247.6
_refine_ls_R_factor_all          0.021
_cod_database_code               1001596
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Cd1 Cd2+ 1 a 0. 0. 0. 1. 0 d
V1 V3+ 1 b 0. 0. 0.5 1. 0 d
V2 V3+ 1 e 0.5 0.5 0. 1. 0 d
P1 P5+ 2 i 0.61504(7) 0.78903(5) 0.28111(5) 1. 0 d
P2 P5+ 2 i 0.03341(7) 0.38306(5) 0.24804(5) 1. 0 d
O1 O2- 2 i 0.3861(2) 0.8415(2) 0.4226(2) 1. 0 d
O2 O2- 2 i 0.1789(2) 0.0779(2) 0.7297(1) 1. 0 d
O3 O2- 2 i 0.0792(3) 0.2191(2) 0.3769(2) 1. 0 d
O4 O2- 2 i 0.3091(2) 0.4396(2) 0.2072(2) 1. 0 d
O5 O2- 2 i 0.4959(2) 0.7742(2) 0.1019(2) 1. 0 d
O6 O2- 2 i 0.8945(2) 0.3303(2) 0.0852(1) 1. 0 d
O7 O2- 2 i 0.8019(3) 0.5693(2) 0.3332(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
