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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/9/01/35/9013559.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_9013559
loop_
_publ_author_name
'Zanazzi, P. F.'
'Chelazzi, L.'
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14:
 An in-situ single-crystal X-ray study
 Note: P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              352
_journal_page_last               358
_journal_paper_doi               10.2138/am.2009.3030
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca2.8 Mg0.12 Mn1.12 O14 Sb3.96'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.279
_cell_length_b                   7.279
_cell_length_c                   17.667
_cell_formula_units_Z            3
_cell_volume                     810.657
_database_code_amcsd             0004848
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    5.425
_cod_original_cell_volume        810.656
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013559
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,2/3-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
SbB1 0.32050 0.00000 0.33333 1.00000 0.00900
SbB2 0.33060 0.00000 0.83333 0.96000 0.01010
MgB2 0.33060 0.00000 0.83333 0.04000 0.01010
SbB3 0.33400 0.50310 0.83480 0.96000 0.00710
MgB3 0.33400 0.50310 0.83480 0.04000 0.00710
CaA1 0.00000 0.84300 0.66667 0.92000 0.01400
MnA1 0.00000 0.84300 0.66667 0.08000 0.01400
MnA2 0.83900 0.00000 0.83333 0.92000 0.01930
SbA2 0.83900 0.00000 0.83333 0.08000 0.01930
CaA3 0.49800 0.34920 0.66150 0.94000 0.01320
MnA3 0.49800 0.34920 0.66150 0.06000 0.01320
O1 0.20300 0.21700 0.14690 1.00000 0.02400
O2 0.54900 0.60900 0.20280 1.00000 0.02900
O3 0.19400 0.63800 0.14820 1.00000 0.01800
O4 -0.03700 0.31000 0.05610 1.00000 0.02000
O5 -0.05600 0.80100 0.05640 1.00000 0.01500
O6 0.53900 0.40200 0.05570 1.00000 0.01700
O7 0.54000 0.80300 0.05950 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004848
