#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014359.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_9014359
loop_
_publ_author_name
'Steele, F. A.'
'Davey, W. P.'
_publ_section_title
;
 The crystal structure of tricalcium aluminate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2283
_journal_page_last               2293
_journal_paper_doi               10.1021/ja01383a001
_journal_volume                  51
_journal_year                    1929
_chemical_formula_sum            'Al2 Ca3 O6'
_chemical_name_mineral           'Tricalcium aluminate'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.624
_cell_length_b                   7.624
_cell_length_c                   7.624
_cell_formula_units_Z            3
_cell_volume                     443.148
_database_code_amcsd             0017746
_exptl_crystal_density_diffrn    3.037
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_original_formula_sum        'Ca3 Al2 O6'
_cod_database_code               9014359
loop_
_space_group_symop_operation_xyz
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x,z,-y
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y,x,-z
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z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.00000 0.00000 0.00000
Ca2 0.24000 0.24000 0.24000
Al1 0.50000 0.50000 0.00000
Al2 0.50000 0.00000 0.00000
O1 0.31000 0.50000 0.50000
O2 0.25000 0.00000 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017746
