#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009839.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_9009839
loop_
_publ_author_name
'Miletich, R.'
_publ_section_title
;
 Copper-substituted manganese-denningites,
 Mn(Mn1-xCux)(Te2O5)2(0<=x<=1): synthesis and crystal chemistry
 Sample: x = 0.99
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              129
_journal_page_last               145
_journal_paper_doi               10.1007/BF01163092
_journal_volume                  48
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu0.99 Mn1.01 O10 Te4'
_chemical_name_mineral           Denningite
_space_group_IT_number           133
_symmetry_space_group_name_Hall  '-P 4ac 2b'
_symmetry_space_group_name_H-M   'P 42/n b c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.723
_cell_length_b                   8.723
_cell_length_c                   12.777
_cell_formula_units_Z            4
_cell_volume                     972.211
_database_code_amcsd             0014630
_exptl_crystal_density_diffrn    5.389
_cod_original_sg_symbol_H-M      'P 42/n b c'
_cod_original_formula_sum        'Mn1.01 Cu.99 Te4 O10'
_cod_database_code               9009839
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,x,1/2-z
1/2+y,-x,1/2-z
1/2-y,x,1/2+z
1/2+x,-y,z
1/2-x,y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,1/2+x,1/2-z
y,1/2-x,1/2+z
-x,1/2+y,z
x,1/2-y,-z
-x,-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
Mn 0.01960 0.02260 0.01510 0.00000 0.00000 0.00000
MnMe 0.02240 0.02240 0.01320 -0.00660 0.00000 0.00000
CuMe 0.02240 0.02240 0.01320 -0.00660 0.00000 0.00000
Te 0.01680 0.01680 0.01470 0.00150 0.00010 0.00120
O1 0.01890 0.01960 0.02030 -0.00260 -0.00140 0.00520
O2 0.03030 0.01500 0.01700 0.01160 0.00310 0.00410
O3 0.02930 0.02930 0.01680 -0.01770 -0.00580 0.00580
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn 0.25000 0.25000 0.00000 1.00000
MnMe 0.25000 0.25000 0.25000 0.01000
CuMe 0.25000 0.25000 0.25000 0.99000
Te 0.03856 0.56784 0.38201 1.00000
O1 0.17020 0.11250 0.36090 1.00000
O2 0.02120 0.37680 0.45110 1.00000
O3 0.55140 0.55140 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014630
