#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/45/9014580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014580
loop_
_publ_author_name
'Asbrink, S.'
'Norrby, L. J.'
_publ_section_title
;
 A refinement of the crystal structure of copper(II) oxide,
 with a discussion of some exceptional E.s.d.'s
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              8
_journal_page_last               15
_journal_paper_doi               10.1107/S0567740870001838
_journal_volume                  26
_journal_year                    1970
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu O'
_chemical_name_mineral           Tenorite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.54
_cell_angle_gamma                90
_cell_length_a                   4.6837
_cell_length_b                   3.4226
_cell_length_c                   5.1288
_cell_formula_units_Z            4
_cell_volume                     81.080
_database_code_amcsd             0018812
_exptl_crystal_density_diffrn    6.516
_cod_database_code               9014580
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.00573 0.00786 0.00454 0.00209 0.00134 0.00084
O 0.00680 0.01110 0.00560 0.00000 0.00300 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.25000 0.25000 0.00000
O 0.00000 0.41840 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018812
