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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/70/9007052.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_9007052
loop_
_publ_author_name
'Camara, F.'
'Carpenter, M. A.'
'Domeneghetti, M. C.'
'Tazzoli, V.'
_publ_section_title
;
 Non-convergent ordering and displacive phase transition in pigeonite:
 in situ HT XRD study
 Sample: hga, T = 25 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              331
_journal_page_last               340
_journal_paper_doi               10.1007/s00269-002-0241-y
_journal_volume                  29
_journal_year                    2002
_chemical_compound_source        'from rhyodacite, Parana, Brazil'
_chemical_formula_sum            'Ca0.107 Fe0.416 Mg0.463 Mn0.014 O3 Si'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.49
_cell_angle_gamma                90
_cell_length_a                   9.719
_cell_length_b                   8.947
_cell_length_c                   5.251
_cell_formula_units_Z            8
_cell_volume                     433.035
_database_code_amcsd             0008637
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.547
_cod_original_formula_sum        '(Mg.463 Fe.416 Mn.014 Ca.107) Si O3'
_cod_database_code               9007052
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
MgM1 0.25060 0.65480 0.23170 0.76680 0.00600
FeM1 0.25060 0.65480 0.23170 0.20820 0.00600
MnM1 0.25060 0.65480 0.23170 0.00670 0.00600
CaM1 0.25060 0.65480 0.23170 0.01830 0.00600
MgM2 0.25520 0.01920 0.22940 0.15960 0.01100
FeM2 0.25520 0.01920 0.22940 0.62450 0.01100
MnM2 0.25520 0.01920 0.22940 0.02060 0.01100
CaM2 0.25520 0.01920 0.22940 0.19530 0.01100
SiA 0.04260 0.34050 0.27610 1.00000 0.00700
SiB 0.54930 0.83740 0.23820 1.00000 0.00600
O1A 0.86730 0.33830 0.16850 1.00000 0.00900
O1B 0.37350 0.83670 0.13420 1.00000 0.00900
O2A 0.12150 0.49940 0.33160 1.00000 0.01100
O2B 0.62860 0.98810 0.37190 1.00000 0.01400
O3A 0.10420 0.26050 0.57580 1.00000 0.01700
O3B 0.60500 0.71000 0.48060 1.00000 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008637
