#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2012-01-24 at 13:36:47
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : panguite
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2012-01-24
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#------------------ AUTHOR DETAILS -------------------------------------------#
 
# Name and address of author for correspondence
 
_publ_contact_author_name      'Tschauner, Oliver'
_publ_contact_author_address
;
Department of Geoscience
University of Nevada Las Vegas
Las Vegas
Nevada, USA
;
_publ_contact_author_email       olivert@physics.unlv.edu
_publ_contact_author_fax         '01(702)8954064'
_publ_contact_author_phone       '01(702)8951716'
 
 
# Insert blank lines between references
 
_publ_section_references
;

enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.
 
Endeavour: H. Putz, J.C. Sch¨on, M. Jansen (1999). J. Appl. Cryst. 32, 864-870.
 
SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
 
UnitCell: T J B Holland and S A T Redfern (1997). Mineralogical Magazine 61: 65-77.
 
WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 

 
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_panguite
 
_audit_creation_date                    2012-01-24T13:36:47-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.4
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FI
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_formula_sum                   'Ti27.255 O48'
_chemical_formula_weight                2072.962
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_space_group_name_H-M          'P b c a'
_symmetry_space_group_name_Hall         -P_2ac_2ab
_symmetry_Int_Tables_number             61
loop_
    _symmetry_equiv_pos_as_xyz
x,y,z
0.500-x,-y,0.500+z
0.500+x,0.500-y,-z
-x,0.500+y,0.500-z
-x,-y,-z
0.500+x,y,0.500-z
0.500-x,0.500+y,z
x,0.500-y,0.500+z
 
_cell_length_a                          9.7806(10)
_cell_length_b                          9.778(2)
_cell_length_c                          9.8154(10)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            938.7(2)
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_correction_type          none
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
#Laue diffraction at APS synchrotron beamline 34-IDE with
#250x400 nm2 beam, subsequent energy scan from 16.5 to 24.0 keV with 3 eV step
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
# Endeavour 1.7, UnitCell, Shelxl 
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
# see Ma et al." Panguite, (Ti4+,Sc,Al,Mg,Zr,Ca)1.8O3, a new refractory mineral
# from the Allende meteorite: Synchrotron micro-diffraction and EBSD" 
# Am. Min. msc # 4027  
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 # see Ma et al." Panguite, (Ti4+,Sc,Al,Mg,Zr,Ca)1.8O3, a new refractory mineral
# from the Allende meteorite: Synchrotron micro-diffraction and EBSD" 
# Am. Min. msc # 4027  
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
Ti
O
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_calc_flag
TI1 Ti 0.4791(3) 0.0353(1) 0.333(2) 0.86(1) Uiso 0.0602(2) 8 d
TI2 Ti 0.0080(3) 0.2474(8) 0.462(1) 0.81(1) Uiso 0.0687(1) 8 d
TI3 Ti 0.2463(6) 0.47104(5) 0.000023(2) 0.87(1) Uiso 0.0669(4) 8 d
TI4 Ti 0.246(1) 0.2533(7) 0.2477(6) 0.80(3) Uiso 0.0568(5) 8 d
O1 O 0.393(15) 0.15(12) 0.38(6) 1 Uiso 0.2(1) 8 d
O2 O 0.4249(4) 0.433(2) 0.198(2) 1 Uiso 0.071(1) 8 d
O3 O 0.1400(1) 0.3764(1) 0.3940(2) 1 Uiso 0.0346(4) 8 d
O4 O 0.0997(4) 0.35109(1) 0.1087(9) 1 Uiso 0.042(2) 8 d
O5 O 0.108(2) 0.1106(5) 0.353(3) 1 Uiso 0.059(1) 8 d
O6 O 0.351(9) 0.11(2) 0.1(1) 1 Uiso 0.2(1) 8 d
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
# END of CIF