#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/68/9016800.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_9016800
loop_
_publ_author_name
'Ma, C.'
'Kampf, A. R.'
'Connolly, H. C.'
'Beckett, J. R.'
'Rossman, G. R.'
'Sweeney Smith, S. A.'
'Schrader, D. L.'
_publ_section_title
;
 Krotite, CaAl2O4, a new refractory mineral from the NWA 1934 meteorite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               715
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'NWA 1934 CV3 carbonaceous chondrite'
_chemical_formula_sum            'Al2 Ca O4'
_chemical_name_mineral           Krotite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.188
_cell_angle_gamma                90
_cell_length_a                   8.6996
_cell_length_b                   8.0994
_cell_length_c                   15.2170
_cell_formula_units_Z            12
_cell_volume                     1072.207
_database_code_amcsd             0020662
_exptl_crystal_density_diffrn    2.937
_cod_data_source_file            inputs/fixed/downloads/05/05103.cif
_cod_data_source_block           05103
_cod_original_cell_volume        1072.208
_cod_original_formula_sum        'Ca Al2 O4'
_cod_database_code               9016800
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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_U_iso_or_equiv
Ca1 0.23931 0.03429 0.08926 0.01258
Ca2 0.26876 0.47015 0.07086 0.01383
Ca3 0.73966 0.52887 0.24701 0.01803
Al1 0.42372 0.32738 0.23832 0.01130
Al2 0.41960 0.72376 0.23313 0.01120
Al3 0.59857 0.82885 0.07786 0.01120
Al4 0.61194 0.21941 0.08071 0.01120
Al5 0.93519 0.72697 0.09133 0.01110
Al6 0.93934 0.33446 0.09220 0.01120
O1 0.07640 0.23980 0.02364 0.01460
O2 0.01580 0.53230 0.11035 0.01530
O3 0.05410 0.86430 0.14910 0.01510
O4 0.24780 0.24510 0.20288 0.01480
O5 0.43600 0.25900 0.02679 0.01470
O6 0.43150 0.85320 0.14078 0.01470
O7 0.43440 0.52420 0.18865 0.01620
O8 0.58430 0.22630 0.19545 0.01520
O9 0.67820 0.02260 0.05493 0.01650
O10 0.75550 0.35620 0.04659 0.01550
O11 0.74690 0.72580 0.13366 0.01650
O12 0.92090 0.24540 0.19657 0.01580
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020662
