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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004431.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_9004431
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of spiroffite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              821
_journal_page_last               826
_journal_volume                  34
_journal_year                    1996
_chemical_compound_source        'Moctezuma, Sonora, Mexico'
_chemical_formula_sum            'Mn2 O8 Te3'
_chemical_name_mineral           Spiroffite
_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                 98.22
_cell_angle_gamma                90
_cell_length_a                   12.870
_cell_length_b                   5.3813
_cell_length_c                   11.888
_cell_formula_units_Z            4
_cell_volume                     814.873
_database_code_amcsd             0005504
_exptl_crystal_density_diffrn    5.059
_cod_original_formula_sum        'Te3 Mn2 O8'
_cod_database_code               9004431
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
Te1 0.00920 0.01060 0.01050 0.00000 0.00140 0.00000
Te2 0.00960 0.01110 0.00820 0.00170 0.00080 -0.00060
Mn 0.01080 0.00980 0.00970 -0.00150 0.00180 -0.00060
O1 0.01210 0.02710 0.01210 -0.00520 0.00300 -0.00300
O2 0.01310 0.01170 0.01440 -0.00110 0.00670 -0.00290
O3 0.01070 0.01270 0.01130 0.00130 0.00460 0.00230
O4 0.02190 0.01260 0.00830 -0.00250 0.00130 -0.00130
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 0.50000 0.36091 0.25000
Te2 0.13776 0.18589 0.05780
Mn 0.22883 0.19870 0.35050
O1 0.07540 0.07610 0.35320
O2 0.38460 0.38530 0.35830
O3 0.26130 0.01580 0.02890
O4 0.19610 0.36120 0.18720
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005504
