#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2300092
loop_
_publ_author_name
'Malcherek, Thomas'
'Borowski, Markus'
'Bosenick, Anne'
_publ_section_title
;
 Structure and phase transitions of CaTaOAlO~4~
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              117
_journal_page_last               122
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'Al Ca O5 Ta'
_chemical_formula_weight         328.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 113.7920(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.6298(2)
_cell_length_b                   8.9515(2)
_cell_length_c                   7.35020(10)
_cell_measurement_temperature    170(3)
_cell_measurement_theta_max      59.1
_cell_measurement_theta_min      11.5
_cell_volume                     399.139(16)
_[local]_cod_data_source_file    ks5018.cif
_[local]_cod_data_source_block   crystal
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'Ca Ta Al O5'
_cod_original_cell_volume        399.14(2)
_cod_database_code               2300092
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Ca 0.00635 0.33695 0.70829 Ca
Al 0.01053 0.31462 0.2493 Al
Ta1 0 0 0 Ta
Ta2 0 0 0.5 Ta
O1 0.98863 0.07911 0.7462 O
O2 0.19148 0.43423 0.43596 O
O3 0.81411 0.44241 0.09542 O
O4 0.12217 0.19782 0.12117 O
O5 0.89633 0.2026 0.38334 O