#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002162.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_2002162
loop_
_publ_author_name
'Staack, M'
'Mueller-Buschbaum, H'
_publ_section_title
;
Synthese und Kristallstruktur von Calcium-Kupfer-Diarsenat Ca Cu As2 O7
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1796
_journal_page_last               1800
_journal_paper_doi
10.1002/(SICI)1521-3749(1998110)624:11<1796::AID-ZAAC1796>3.0.CO;2-T
_journal_volume                  624
_journal_year                    1998
_chemical_formula_analytical     'As2 Ca0.99 Cu0.92 O7'
_chemical_formula_structural     'As2 Ca (Cu O7)'
_chemical_formula_sum            'As2 Ca Cu O7'
_chemical_name_systematic        'Calcium copper diarsenate(V)'
_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                 109.480(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2720(11)
_cell_length_b                   8.9458(13)
_cell_length_c                   9.3065(12)
_cell_volume                     570.8
_refine_ls_R_factor_all          0.0741
_cod_database_code               2002162
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
As1 As5+ 4 e 0.02184(10) 0.19973(7) 0.45492(8) 1. 0 d
As2 As5+ 4 e -0.57961(11) 0.26181(8) 0.23520(8) 1. 0 d
Cu1 Cu2+ 4 e -0.21283(13) 0.44682(9) 0.18073(10) 1. 0 d
Ca1 Ca2+ 4 e 0.2490(2) 0.56651(15) 0.4387(2) 1. 0 d
O1 O2- 4 e 0.0020(7) 0.0870(5) 0.3063(5) 1. 0 d
O2 O2- 4 e -0.3667(7) 0.2702(5) 0.1999(5) 1. 0 d
O3 O2- 4 e 0.0119(7) 0.3800(5) 0.4129(6) 1. 0 d
O4 O2- 4 e -0.7542(7) 0.3561(6) 0.0810(6) 1. 0 d
O5 O2- 4 e -0.5697(7) 0.3582(5) 0.3918(5) 1. 0 d
O6 O2- 4 e -0.6526(8) 0.0825(5) 0.2233(6) 1. 0 d
O7 O2- 4 e -0.1514(7) 0.1811(5) 0.5354(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
Cu2+ 2.000
Ca2+ 2.000
O2- -2.000
