#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002243.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_2002243
loop_
_publ_author_name
'Teske, C L'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber Erdalkalimetall-Oxocuprate. I. Zur Kenntnis von Ca Cu2 O3
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              134
_journal_page_last               143
_journal_paper_doi               10.1002/zaac.19693700305
_journal_volume                  370
_journal_year                    1969
_chemical_formula_structural     'Ca Cu2 O3'
_chemical_formula_sum            'Ca Cu2 O3'
_chemical_name_systematic        'Calcium dicopper oxide'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.85
_cell_length_b                   4.11
_cell_length_c                   3.47
_cell_volume                     140.5
_exptl_crystal_density_meas      4.91
_refine_ls_R_factor_all          0.094
_cod_original_sg_symbol_H-M      'P m m n Z'
_cod_database_code               2002243
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_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+ 2 a 0.25 0.25 0.3433 1. 0 d
Cu1 Cu2+ 4 f 0.084 0.75 0.8466 1. 0 d
O1 O2- 4 f 0.079 0.25 0.871 1. 0 d
O2 O2- 2 b 0.25 0.75 0.585 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cu2+ 2.000
O2- -2.000
