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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001604.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_1001604
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
The diphosphovanadate Cd₂VPO₇: a mixed framework with pseudo-close-
packed octahedral layers connected through ditetrahedral VPO₇ groups
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              365
_journal_page_last               369
_journal_paper_doi               10.1006/jssc.1994.1240
_journal_volume                  111
_journal_year                    1994
_chemical_formula_structural     'Cd2 (P V O7)'
_chemical_formula_sum            'Cd2 O7 P V'
_chemical_name_systematic        'Dicadmium phosphovanadate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.34(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.712(1)
_cell_length_b                   10.791(1)
_cell_length_c                   5.620(1)
_cell_volume                     283.4
_refine_ls_R_factor_all          0.032
_cod_database_code               1001604
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
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
Cd1 Cd2+ 4 e 0.88849(9) 0.15111(3) 0.59457(6) 1. 0 d
V1 V5+ 4 e 0.3559(2) 0.39044(8) 0.6494(2) 0.5 0 d
P1 P5+ 4 e 0.3559(2) 0.39044(8) 0.6494(2) 0.5 0 d
O1 O2- 4 e 0.1202(9) 0.3213(3) 0.4708(7) 1. 0 d
O2 O2- 4 e 0.6006(9) 0.2983(4) 0.7556(7) 1. 0 d
O3 O2- 4 e 0.2137(8) 0.4518(3) 0.8654(7) 1. 0 d
O4 O2- 2 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V5+ 5.000
P5+ 5.000
O2- -2.000
