#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002501.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_2002501
_chemical_name_systematic          'Calcium cobalt copper oxide (0.45/0.55/2/3)'
_chemical_formula_structural       'Ca0.45 Co0.55 Cu2 O3'
_chemical_formula_sum            'Ca0.45 Co0.55 Cu2 O3'
_[local]_cod_chemical_formula_sum_orig 'Ca.45 Co.55 Cu2 O3'
_publ_section_title
;
Das erste Uebergangsmetall-Oxocuprat(II) mit Ca Cu2 O3-Struktur. Zur
Kenntnis von Co Cu2 O3 und Ca(1-x) Co(x) Cu2 O3 (x = 0,55)
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_[local]_cod_cif_authors_sg_H-M  'P m m n Z'
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Tomaszewska, A'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_volume                    196
_journal_year                      1991
_journal_page_first                121
_journal_page_last                 127
_cell_length_a                     9.532(9)
_cell_length_b                     4.015(2)
_cell_length_c                     3.2841(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       125.7
_cell_formula_units_Z              2
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,z'
  'x,1/2-y,z'
  '1/2-x,1/2-y,z'
  '-x,-y,-z'
  '1/2+x,-y,-z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  O2-   -2.000
  Ca2+   2.000
  Co2+   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
  Cu1   Cu2+   4 f 0.0834(3) 0.75 0.8146(6) 1.  0 d
  O1    O2-    2 b 0.25 0.75 0.481(4) 1.  0 d
  O2    O2-    4 f 0.087(1) 0.25 0.862(3) 1.  0 d
  Ca1   Ca2+   2 a 0.25 0.25 0.3358(11) 0.45  0 d
  Co1   Co2+   2 a 0.25 0.25 0.3358(11) 0.55  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Cu1   0.65(5) 0. 0.35(7) 0.34(4) 0. 0.72(4)
  Ca1   0.54(1) 0. 0. 0.35(1) 0. 0.51(1)
  Co1   0.54(1) 0. 0. 0.35(1) 0. 0.51(1)
_refine_ls_R_factor_all            0.055
_cod_database_code 2002501