data_BREARL
_ccdc_journal_manuscript_code    3755
_publ_contact_author_name        'Chi Ma'
_publ_contact_author_address     
'Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 9112'
_publ_contact_author_email       chi@gps.caltech.edu
_publ_contact_author_phone       '626 395 6253 '
_publ_contact_author_fax         '(626) 568-0935'
loop_
_publ_author_name
_publ_author_address
'Ma, Chi'
'Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 9112, USA'
'Connolly, Harold C.'
;Department of Physical Sciences, Kingsborough Community College of CUNY, Brooklyn, NY 11235 and Earth and Environmental Sciences, The Graduate Center of CUNY, New York, NY 10024, USA; 
Department of Earth and Planetary Sciences, American Museum of Natural History, New York, NY 10024, USA; 
Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721, USA; 
;
'Beckett, John R.'
'Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125, USA'
'Tschauner, Oliver'
'Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125, USA;
High Pressure Science and Engineering Center and Department ofGeoscience, University of Nevada, Las Vegas, NV 89154, USA'
'Rossman, George R.'
'Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125, USA'
'Kampf, Anthony R.'
'Mineral Sciences Department, Natural History Museum of Los Angeles County, Los Angeles, CA 90007, '
'Zega, Thomas J.'
'Materials Science and Technology Division, Naval Research Laboratory, Washington, DC 20375, USA'
'Sweeney Smith, Stuart A.'
;Department of Earth and Planetary Sciences, American Museum of Natural History, New York, NY 10024, USA;
Department of Geology, Carleton College, Northfield, MN 55057, USA
;
'Schrader, Devin L.'
'Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721, USA'
_audit_creation_method           'Created with Endeavour Version 1.7e'
_audit_creation_date             2011-01-10
_audit_update_record             2011-01-10
_chemical_name_systematic        Tridecacalciumtetradecaluminatedichloride
_chemical_name_common            Brearleyite
_chemical_formula_moiety         'Ca26.64 Al27.998 O63.998 Cl4.44'
_chemical_formula_sum            'Ca26.64 Al27.998 O63.998 Cl4.44'
_chemical_compound_source        'Allende Meteorite'
_chemical_formula_weight         3004.463
_cell_length_a                   11.979
_cell_length_b                   11.979
_cell_length_c                   11.979
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1719.1
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_symmetry_int_tables_number      220
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  I_-4bd_2c_3

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 0.250+y,0.750-x,0.250-z
3 -x,0.500-y,z
4 0.250-y,0.250+x,0.750-z
5 0.250-x,0.250+z,0.750-y
6 x,-y,0.500-z
7 0.750-x,0.250-z,0.250+y
8 0.750-z,0.250-y,0.250+x
9 0.500-x,y,-z
10 0.250+z,0.750-y,0.250-x
11 z,x,y
12 y,z,x
13 -y,0.500-z,x
14 z,-x,0.500-y
15 0.500-y,z,-x
16 -z,0.500-x,y
17 0.500-z,x,-y
18 y,-z,0.500-x
19 0.750-y,0.250-x,0.250+z
20 0.250+y,0.250+x,0.250+z
21 0.250+x,0.750-z,0.250-y
22 0.250+x,0.250+z,0.250+y
23 0.250-z,0.250+y,0.750-x
24 0.250+z,0.250+y,0.250+x

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ca ? 1.200
Al ? 1.200
O ? 1.200
Cl ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Ca1 Ca 0.6150 0.0000 0.2500 0.770 24 d ? d ? ?
Ca2 Ca 0.5550 0.0000 0.2500 0.340 24 d ? d ? ?
Al1 Al 0.0130 0.0130 0.0130 1.000 16 c ? d ? ?
Al2 Al 0.8750 0.0000 0.2500 1.000 12 b ? d ? ?
O1 O 0.7920 0.0950 0.3000 ? 48 e ? d ? ?
O2 O 0.1700 0.1700 0.1700 1.000 16 c ? d ? ?
Cl Cl 0.3750 0.0000 0.2500 0.370 12 a ? d ? ?
_diffrn_radiation_probe          electron
_diffrn_radiation_wavelength     0.06199
_diffrn_source                   'electron microscope'
_diffrn_source_type              'JEOL 2200FS transmission electron microscope'