#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$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
_chemical_name_systematic          'Calcium copper diarsenate(V)'
_chemical_formula_structural       'As2 Ca (Cu O7)'
_chemical_formula_analytical       'As2 Ca0.99 Cu0.92 O7'
_chemical_formula_sum              'As2 Ca Cu O7'
_publ_section_title
;
Synthese und Kristallstruktur von Calcium-Kupfer-Diarsenat Ca Cu As2 O7
;
loop_
_publ_author_name
  'Staack, M'
  'Mueller-Buschbaum, H'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    624
_journal_year                      1998
_journal_page_first                1796
_journal_page_last                 1800
_cell_length_a                     7.2720(11)
_cell_length_b                     8.9458(13)
_cell_length_c                     9.3065(12)
_cell_angle_alpha                  90
_cell_angle_beta                   109.480(11)
_cell_angle_gamma                  90
_cell_volume                       570.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  As5+   5.000
  Cu2+   2.000
  Ca2+   2.000
  O2-   -2.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  As1   0.0109(3) 0.0003(2) 0.0042(2) 0.0048(3) .0000(2) 0.0096(3)
  As2   0.0136(3) -0.0004(3) 0.0060(3) 0.0088(3) -0.0007(2) 0.0154(3)
  Cu1   0.0144(4) -0.0026(3) 0.0084(3) 0.0056(4) -0.0018(3) 0.0128(4)
  Ca1   0.0109(6) 0.0003(5) 0.0028(5) 0.0051(5) -0.0012(5) 0.0154(6)
  O1    0.028(2) 0.003(2) 0.010(2) 0.026(2) -0.003(2) 0.025(2)
  O2    0.026(2) -0.001(2) 0.013(2) 0.020(2) 0.001(2) 0.030(2)
  O3    0.032(2) 0.001(2) 0.009(2) 0.017(2) 0.001(2) 0.035(2)
  O4    0.031(3) 0.001(2) 0.003(2) 0.023(2) .000(2) 0.032(2)
  O5    0.035(3) 0.003(2) 0.012(2) 0.024(2) -0.002(2) 0.025(2)
  O6    0.037(3) -0.006(2) 0.021(2) 0.019(2) -0.003(2) 0.046(3)
  O7    0.030(2) 0.003(2) 0.015(2) 0.027(2) 0.005(2) 0.027(2)
_refine_ls_R_factor_all            0.0741
_cod_database_code 2002162
_journal_paper_doi 10.1002/(SICI)1521-3749(1998110)624:11<1796::AID-ZAAC1796>3.0.CO;2-T