#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011507.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_9011507
loop_
_publ_author_name
'Topfer, J.'
'Trari, M.'
'Gravereau, P.'
'Chaminade, J. P.'
'Doumerc, J. P.'
_publ_section_title
;
 Crystal growth and reinvestigation of the crystal structure of crednerite, CuMnO2
 Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              184
_journal_page_last               187
_journal_volume                  210
_journal_year                    1995
_chemical_formula_sum            'Cu1.04 Mn0.96 O2'
_chemical_name_mineral           Crednerite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.00
_cell_angle_gamma                90
_cell_length_a                   5.578
_cell_length_b                   2.881
_cell_length_c                   5.886
_cell_volume                     91.780
_exptl_crystal_density_diffrn    5.458
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_10295'
_[local]_cod_chemical_formula_sum_orig 'Cu1.04 Mn.96 O2'
_cod_database_code               9011507
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu 0.00000 0.50000 0.50000 1.00000 0.01090
Mn 0.00000 0.00000 0.00000 0.96000 0.00510
Cu 0.00000 0.00000 0.00000 0.04000 0.00510
O 0.40700 0.00000 0.17890 1.00000 0.00640
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 0.01680 0.01020 0.00490 0.00000 0.00060 0.00000
Mn 0.00630 0.00380 0.00590 0.00000 0.00290 0.00000
Cu 0.00630 0.00380 0.00590 0.00000 0.00290 0.00000
O 0.00890 0.04300 0.00620 0.00000 0.06220 0.00000