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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/9/00/50/9005075.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_9005075
loop_
_publ_author_name
'de Villiers, J. P. R.'
'Dobson, S. M.'
'Buseck, P. R.'
_publ_section_title
;
 Refinement of the crystal structure of neltnerite,
 a member of the bixbyite-braunite group of minerals
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              567
_journal_page_last               573
_journal_paper_doi               10.1127/ejm/3/3/0567
_journal_volume                  3
_journal_year                    1991
_chemical_formula_sum            'Ca0.95 Mn6.05 O12 Si'
_chemical_name_mineral           Neltnerite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.468
_cell_length_b                   9.468
_cell_length_c                   18.862
_cell_formula_units_Z            8
_cell_volume                     1690.847
_database_code_amcsd             0006420
_exptl_crystal_density_diffrn    4.640
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Ca.95 Mn6.05 Si O12'
_cod_database_code               9005075
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
CaM1 0.00000 0.25000 0.12500 0.95000 0.00530
MnM1 0.00000 0.25000 0.12500 0.05000 0.00530
MnM2 0.00000 0.00000 0.00000 1.00000 0.00450
MnM3 0.02830 0.00000 0.25000 1.00000 0.00480
MnM4 0.23750 0.48750 0.12500 1.00000 0.00450
Si 0.00000 0.25000 0.37500 1.00000 0.00440
O1 0.15660 0.36420 0.05310 1.00000 0.00640
O2 0.14220 0.07910 0.05640 1.00000 0.00520
O3 0.42120 0.13550 0.07480 1.00000 0.00690
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006420
