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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/9/00/41/9004161.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_9004161
loop_
_publ_author_name
'Szymanski, J. T.'
'Owens, D. R.'
'Roberts, A. C.'
'Ansell, H. G.'
'Chao, G. Y.'
_publ_section_title
;
 A mineralogical study and crystal-structure determination of
 nonmetamict ekanite, ThCa2Si8O20
 Note: Changed O2-x coordinate to match reported bond lengths
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              65
_journal_page_last               75
_journal_volume                  20
_journal_year                    1982
_chemical_formula_sum            'Ca1.92 Fe0.06 Mn0.02 O20 Si8 Th0.95 U0.05'
_chemical_name_mineral           Ekanite
_space_group_IT_number           97
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.483
_cell_length_b                   7.483
_cell_length_c                   14.893
_cell_formula_units_Z            2
_cell_volume                     833.938
_database_code_amcsd             0005184
_exptl_crystal_density_diffrn    3.419
_cod_original_formula_sum        '(Th.95 U.05) (Ca1.92 Fe.06 Mn.02) Si8 O20'
_cod_database_code               9004161
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+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
Th 0.00000 0.00000 0.00000 0.95000
U 0.00000 0.00000 0.00000 0.05000
Ca 0.50000 0.00000 0.00000 0.96000
Fe 0.50000 0.00000 0.00000 0.03000
Mn 0.50000 0.00000 0.00000 0.01000
Si 0.33350 0.25400 0.14790 1.00000
O1 0.25440 0.45210 0.12510 1.00000
O2 0.21240 0.71240 0.25000 1.00000
O3 0.25530 0.10750 0.08180 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005184
