#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002160.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_2002160
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 Cu1.13 (V O)0.88 (P O4)2'
_chemical_formula_sum            'Ca Cu1.13 O8.88 P2 V0.88'
_chemical_name_systematic
;
Calcium copper oxovanadium(IV) phosphate(V) (1/1.13/0.88/2)
;
_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                   9.7003(13)
_cell_length_b                   9.6137(11)
_cell_length_c                   6.8962(7)
_cell_volume                     643.1
_refine_ls_R_factor_all          0.042
_cod_original_formula_sum        'Ca Cu1.13 O8.88 P2 V.88'
_cod_database_code               2002160
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 0.44152(4) 0.25 0.13028(7) 1. 0 d
V1 V4+ 4 c 0.18111(6) 0.25 0.75356(9) 0.68 0 d
O1 O2- 4 c 0.0441(2) 0.25 0.8724(4) 0.68 0 d
Cu1 Cu2+ 4 c 0.21974(10) 0.25 0.71763(13) 0.32 0 d
P1 P5+ 8 d 0.30410(4) 0.95897(4) 0.87512(6) 1. 0 d
Cu2 Cu2+ 4 a 0.5 0.5 0.5 0.8 0 d
V2 V4+ 8 d 0.5027(4) 0.4511(4) 0.5316(5) 0.1 0 d
O2 O2- 8 d 0.0140(11) 0.2994(13) 0.8708(16) 0.1 0 d
O3 O2- 8 d 0.30976(11) 0.38054(11) 0.8894(2) 1. 0 d
O4 O2- 8 d 0.34717(11) 0.41040(12) 0.3632(2) 1. 0 d
O5 O2- 8 d 0.38758(11) 0.58977(12) 0.6999(2) 1. 0 d
O6 O2- 8 d 0.37168(12) 0.60971(12) 0.0533(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
