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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014505.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_9014505
loop_
_publ_author_name
'Ma, C.'
'Tschauner, O.'
'Beckett, J. R.'
'Rossman, G. R.'
'Liu, W.'
_publ_section_title
;
 Panguite, (Ti4+,Sc,Al,Mg,Zr,Ca)1.8O3, a new ultra-refractory titania mineral
 from the Allende meteorite: Synchrotron micro-diffraction and EBSD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1219
_journal_page_last               1225
_journal_paper_doi               10.2138/am.2012.4027
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Allende, Chihuahua, Mexico'
_chemical_formula_sum            'O3 Ti1.67'
_chemical_name_mineral           Panguite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.781
_cell_length_b                   9.778
_cell_length_c                   9.815
_cell_formula_units_Z            16
_cell_volume                     938.693
_database_code_amcsd             0019144
_exptl_crystal_density_diffrn    3.622
_cod_original_formula_sum        'Ti1.67 O3'
_cod_database_code               9014505
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-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
Ti1 0.47910 0.03530 0.33300 0.86000 0.06020
Ti2 0.00800 0.24740 0.46200 0.81000 0.06870
Ti3 0.24626 0.47104 0.00002 0.87000 0.06690
Ti4 0.24600 0.25330 0.24770 0.80000 0.05680
O1 0.39300 0.15000 0.38000 1.00000 0.20000
O2 0.42490 0.43300 0.19800 1.00000 0.07100
O3 0.14000 0.37640 0.39400 1.00000 0.03460
O4 0.09970 0.35109 0.10870 1.00000 0.04200
O5 0.10800 0.11060 0.35300 1.00000 0.05900
O6 0.35100 0.11000 0.10000 1.00000 0.20000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019144
