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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/9/00/27/9002761.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_9002761
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from perda Niedda mine, Sardinia, Italy
 Sample: PN6-500, Crystal at room temperature, annealed at 500 C for 48 hrs
;
_journal_name_full               'American Mineralogist'
_journal_page_first              845
_journal_page_last               852
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Ca0.98 Fe2.28 H Mn0.74 O9 Si2'
_chemical_name_mineral           Ilvaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.008
_cell_length_b                   8.865
_cell_length_c                   5.845
_cell_formula_units_Z            4
_cell_volume                     674.022
_database_code_amcsd             0002850
_exptl_crystal_density_diffrn    4.025
_exptl_crystal_thermal_history   'annealed at 500 C for 48 hrs'
_cod_original_formula_sum        'Ca.98 Mn.74 Fe2.28 Si2 O9 H'
_cod_database_code               9002761
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
CaA 0.81372 0.37114 0.75000 0.98000 0.00890
MnA 0.81372 0.37114 0.75000 0.02000 0.00890
FeM1 0.89014 0.05101 0.00451 1.00000 0.00740
MnM2 0.93837 0.73842 0.25000 0.72000 0.00770
FeM2 0.93837 0.73842 0.25000 0.28000 0.00770
Si1 0.95958 0.36646 0.25000 1.00000 0.00600
Si2 0.68051 0.22740 0.25000 1.00000 0.00620
O1 0.01000 0.02520 0.75000 1.00000 0.01231
O2 0.93720 0.27110 0.01550 1.00000 0.00880
O3 0.77760 0.10890 0.25000 1.00000 0.00850
O4 0.67200 0.32990 0.01840 1.00000 0.00830
O5 0.58500 0.10310 0.25000 1.00000 0.00820
O6 0.60280 0.02080 0.75000 1.00000 0.01280
O7 0.79830 0.11130 0.75000 1.00000 0.00940
H 0.74600 0.07000 0.75000 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002850
