#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/23/2002327.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_2002327
loop_
_publ_author_name
'Freund, H R'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber Oxocuprate, XXIV. Zur Kenntnis von Lu2 Cu2 O5 und Sc2 Cu2 O5
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (2,1947-32,1977)
;
_journal_page_first              1123
_journal_page_last               1124
_journal_volume                  32
_journal_year                    1977
_chemical_formula_structural     'Sc2 Cu2 O5'
_chemical_formula_sum            'Cu2 O5 Sc2'
_chemical_name_systematic        'Discandium dicopper oxide'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.041
_cell_length_b                   10.452
_cell_length_c                   3.22
_cell_volume                     405.2
_refine_ls_R_factor_all          0.032
_cod_database_code               2002327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+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
Sc1 Sc3+ 4 a 0. 0.2107 0.2206 1. 0 d
Sc2 Sc3+ 4 a 0.3303 0.0391 0.22 1. 0 d
Cu1 Cu2+ 4 a 0.1107 0.9918 0.6644 1. 0 d
Cu2 Cu2+ 4 a 0.219 0.259 0.6565 1. 0 d
O1 O2- 4 a 0.362 0.169 0.712 1. 0 d
O2 O2- 4 a 0.068 0.32 0.71 1. 0 d
O3 O2- 4 a 0.16 0.126 0.273 1. 0 d
O4 O2- 4 a 0.269 0.432 0.778 1. 0 d
O5 O2- 4 a 0.469 0.42 0.231 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sc3+ 3.000
Cu2+ 2.000
O2- -2.000
