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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009368.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_9009368
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of monoclinic langbanite:
 (Mn,Ca,Fe,Mg)2+4(Mn,Fe)3+9Sb5+[O16(SiO4)2]
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              193
_journal_page_last               211
_journal_volume                  1991
_journal_year                    1991
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum            'Ca0.79 Fe6.09 Mg0.14 Mn31.98 O72 Sb3 Si6'
_chemical_name_mineral           Langbanite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.03
_cell_angle_gamma                90
_cell_length_a                   11.561
_cell_length_b                   20.05
_cell_length_c                   11.075
_cell_formula_units_Z            2
_cell_volume                     2567.163
_database_code_amcsd             0014850
_exptl_crystal_density_diffrn    4.939
_cod_original_formula_sum        'Sb3 Mn31.98 Ca.79 Mg.14 Fe6.09 Si6 O72'
_cod_database_code               9009368
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
Sba 0.00000 0.00000 0.00000 1.00000 0.00481
Sbb 0.00000 0.32540 0.00000 1.00000 0.00456
Mn1a 0.50000 0.00000 0.00000 0.57000 0.03078
Ca1a 0.50000 0.00000 0.00000 0.43000 0.03078
Mn1b 0.50000 0.33700 0.00000 0.96000 0.00811
Mg1b 0.50000 0.33700 0.00000 0.04000 0.00811
Mn1c 0.25000 0.25000 0.00000 0.97000 0.00798
Mg1c 0.25000 0.25000 0.00000 0.03000 0.00798
Mn1d 0.25090 0.08570 0.00530 0.91000 0.01178
Ca1d 0.25090 0.08570 0.00530 0.09000 0.01178
Mn2a 0.81030 0.00000 0.26050 0.77000 0.00633
Fe2a 0.81030 0.00000 0.26050 0.23000 0.00633
Mn2b 0.84040 0.33330 0.27000 0.82000 0.00570
Fe2b 0.84040 0.33330 0.27000 0.18000 0.00570
Mn2c 0.08310 0.07850 0.27020 0.61000 0.00608
Fe2c 0.08310 0.07850 0.27020 0.39000 0.00608
Mn2d 0.09380 0.23740 0.26750 0.72000 0.00621
Fe2d 0.09380 0.23740 0.26750 0.28000 0.00621
Mn2e 0.07580 0.41300 0.26260 0.60000 0.00570
Fe2e 0.07580 0.41300 0.26260 0.40000 0.00570
Mn3a 0.50000 0.00000 0.50000 0.91000 0.00836
Fe3a 0.50000 0.00000 0.50000 0.09000 0.00836
Mn3b 0.50000 0.33890 0.50000 0.87000 0.00608
Fe3b 0.50000 0.33890 0.50000 0.13000 0.00608
Mn3c 0.25000 0.25000 0.50000 0.99000 0.00583
Fe3c 0.25000 0.25000 0.50000 0.01000 0.00583
Mn3d 0.25640 0.08360 0.50930 0.99000 0.00595
Fe3d 0.25640 0.08360 0.50930 0.01000 0.00595
Mn4a 0.00000 0.00000 0.50000 0.94000 0.00899
Fe4a 0.00000 0.00000 0.50000 0.06000 0.00899
Mn4b 0.00000 0.32850 0.50000 0.92000 0.00849
Fe4b 0.00000 0.32850 0.50000 0.08000 0.00849
Sia 0.33230 0.00000 0.23830 1.00000 0.00722
Sib 0.33270 0.33420 0.23930 1.00000 0.00583
O1a 0.33300 0.00000 0.09040 1.00000 0.01216
O1b 0.33270 0.33410 0.09110 1.00000 0.00823
O2a 0.84530 0.00000 0.08940 1.00000 0.00912
O2b 0.85500 0.32610 0.09550 1.00000 0.00849
O2c 0.06900 0.07340 0.09480 1.00000 0.00887
O2d 0.07760 0.25100 0.09250 1.00000 0.00798
O2e 0.07660 0.39820 0.09150 1.00000 0.00912
O3a 0.63290 0.00000 0.22080 1.00000 0.01406
O3b 0.68170 0.34780 0.23830 1.00000 0.01115
O4a 0.20180 0.00000 0.28520 1.00000 0.01900
O4b 0.46340 0.33760 0.29130 1.00000 0.01267
O4c 0.39710 0.06510 0.28910 1.00000 0.01874
O4d 0.27080 0.26800 0.29180 1.00000 0.01418
O4e 0.26330 0.39820 0.28970 1.00000 0.01393
O5a -0.02190 0.00000 0.29850 1.00000 0.00836
O5b 0.00960 0.32130 0.29780 1.00000 0.00861
O6a 0.78940 0.00000 0.43650 1.00000 0.00747
O6b 0.81170 0.33430 0.44750 1.00000 0.00621
O6c 0.10190 0.09210 0.44870 1.00000 0.00709
O6d 0.09970 0.22940 0.44720 1.00000 0.00836
O6e 0.09000 0.43000 0.43540 1.00000 0.00697
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014850
