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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/9/01/35/9013561.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_9013561
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 = 4.23 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                   7.218
_cell_length_b                   7.218
_cell_length_c                   17.510
_cell_formula_units_Z            3
_cell_volume                     790.043
_database_code_amcsd             0004850
_diffrn_ambient_pressure         4.23e+06
_exptl_crystal_density_diffrn    5.566
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013561
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 0.31850 1.00000 0.33333 1.00000 0.01600
SbB2 0.32710 0.00000 0.83333 0.96000 0.01300
MgB2 0.32710 0.00000 0.83333 0.04000 0.01300
SbB3 0.33620 0.50350 0.83510 0.96000 0.01400
MgB3 0.33620 0.50350 0.83510 0.04000 0.01400
CaA1 0.00000 0.83900 0.66667 0.92000 0.01400
MnA1 0.00000 0.83900 0.66667 0.08000 0.01400
MnA2 0.83400 0.00000 0.83333 0.92000 0.03000
SbA2 0.83400 0.00000 0.83333 0.08000 0.03000
CaA3 0.48700 0.34200 0.66200 0.94000 0.02300
MnA3 0.48700 0.34200 0.66200 0.06000 0.02300
O1 0.19900 0.22000 0.15100 1.00000 0.02700
O2 0.55300 0.60400 0.19700 1.00000 0.01900
O3 0.19100 0.63400 0.16400 1.00000 0.06000
O4 -0.03000 0.31700 0.05300 1.00000 0.02600
O5 -0.04800 0.79700 0.06500 1.00000 0.03300
O6 0.52700 0.40100 0.05300 1.00000 0.00800
O7 0.55300 0.82500 0.06500 1.00000 0.01800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004850
