#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002159.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_2002159
loop_
_publ_author_name
'Meyer, S'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Kenntnis eines Vanadyl-Oxocuprat-Phosphats Ca Cu (V O) (P O4)2 mit
Cu2+ auf Positionen der (V O)2+ Ionen und einem Beitrag zur
kupferreicheren Phase Ca Cu1.13 (V O)0.87 (P O4)2
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              521
_journal_page_last               526
_journal_volume                  53
_journal_year                    1998
_chemical_formula_structural     'Ca Cu (V O) (P O4)2'
_chemical_formula_sum            'Ca Cu O9 P2 V'
_chemical_name_systematic
;
Calcium copper oxovanadium(IV) bis(phosphate(V))
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7075(10)
_cell_length_b                   9.6032(10)
_cell_length_c                   6.913(1)
_cell_volume                     644.5
_refine_ls_R_factor_all          0.044
_cod_database_code               2002159
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,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
Ca1 Ca2+ 4 c 0.44158(5) 0.25 0.13068(7) 1. 0 d
V1 V4+ 4 c 0.18112(10) 0.25 0.7540(2) 0.72 0 d
O1 O2- 4 c 0.0435(5) 0.25 0.8740(7) 0.72 0 d
Cu1 Cu2+ 4 c 0.2186(2) 0.25 0.7189(3) 0.28 0 d
P1 P5+ 8 d 0.30406(4) 0.95902(4) 0.87564(6) 1. 0 d
Cu2 Cu2+ 4 a 0.5 0.5 0.5 0.72 0 d
V2 V4+ 8 d 0.5034(10) 0.4573(6) 0.5255(13) 0.14 0 d
O2 O2- 8 d 0.0164(17) 0.3038(16) 0.8728(20) 0.14 0 d
O3 O2- 8 d 0.30911(13) 0.38084(13) 0.8906(2) 1. 0 d
O4 O2- 8 d 0.34682(13) 0.41073(14) 0.3633(2) 1. 0 d
O5 O2- 8 d 0.38789(14) 0.58932(15) 0.7009(2) 1. 0 d
O6 O2- 8 d 0.37126(14) 0.60954(14) 0.0535(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
V4+ 4.000
O2- -2.000
Cu2+ 2.000
P5+ 5.000
