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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012507.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_9012507
loop_
_publ_author_name
'Marsh, R. E.'
'Schomaker, V.'
_publ_section_title
;
 Some incorrect space groups in Inorganic Chemistry, Volume 16
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2331
_journal_page_last               2336
_journal_paper_doi               10.1021/ic50198a064
_journal_volume                  18
_journal_year                    1979
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum            'As Mg0.92 Mn4.08 O12 Sb Si'
_chemical_name_mineral           Parwelite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.83
_cell_angle_gamma                90
_cell_length_a                   10.048
_cell_length_b                   19.418
_cell_length_c                   9.735
_cell_formula_units_Z            8
_cell_volume                     1889.592
_database_code_amcsd             0012688
_exptl_crystal_density_diffrn    4.663
_cod_original_cell_volume        1889.591
_cod_original_formula_sum        '(Mn4.08 Mg.92) Sb As Si O12'
_cod_database_code               9012507
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-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
MnM1 0.50000 0.00000 0.50000 0.81000 ?
MgM1 0.50000 0.00000 0.50000 0.19000 ?
MnM2 0.00000 0.00000 0.00000 0.90000 ?
MgM2 0.00000 0.00000 0.00000 0.10000 ?
MnM3 0.25000 0.11018 0.50000 0.90000 ?
MgM3 0.25000 0.11018 0.50000 0.10000 ?
MnM4 0.75000 0.14234 0.50000 0.95000 ?
MgM4 0.75000 0.14234 0.50000 0.05000 ?
MnM56 0.49343 0.10337 0.74725 0.84000 ?
MgM56 0.49343 0.10337 0.74725 0.16000 ?
MnM7 0.25000 0.13091 0.00000 0.93000 ?
MgM7 0.25000 0.13091 0.00000 0.07000 ?
MnM8 0.75000 0.12603 0.00000 0.83000 ?
MgM8 0.75000 0.12603 0.00000 0.17000 ?
MnM910 0.51209 0.25461 0.46741 0.58000 ?
MgM910 0.51209 0.25461 0.46741 0.42000 ?
Sb12 0.24933 -0.00460 0.24947 1.00000 ?
As12 0.18359 0.25483 0.29369 1.00000 ?
Si12 0.49334 0.12043 0.25398 1.00000 ?
O1 0.38940 0.06680 0.32480 1.00000 0.01279
O2 0.84580 0.06880 0.37890 1.00000 0.01165
O3 0.13850 0.03530 0.38180 1.00000 0.01165
O4 0.34570 0.06140 0.88030 1.00000 0.01317
O5 0.63990 0.04320 0.88420 1.00000 0.01507
O6 0.89710 0.07220 0.82060 1.00000 0.01343
O7 0.56170 0.16310 0.38360 1.00000 0.01469
O8 0.82590 0.24110 0.37850 1.00000 0.01735
O9 0.14540 0.17790 0.35880 1.00000 0.01760
O10 0.57500 0.18960 0.85810 1.00000 0.01558
O11 0.82890 0.21790 0.87090 1.00000 0.01849
O12 0.08910 0.16290 0.86920 1.00000 0.01241
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012688
