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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012587.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_9012587
loop_
_publ_author_name
'Jahnberg, L.'
_publ_section_title
;
 Crystal structure of orthorhombic CaTa2O6
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              2548
_journal_page_last               2559
_journal_paper_doi               10.3891/acta.chem.scand.17-2548
_journal_volume                  17
_journal_year                    1963
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O6 Ta2'
_chemical_name_mineral           Rynersonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.068
_cell_length_b                   7.505
_cell_length_c                   5.378
_cell_formula_units_Z            4
_cell_volume                     446.725
_database_code_amcsd             0011896
_exptl_crystal_density_diffrn    7.404
_cod_original_formula_sum        'Ca Ta2 O6'
_cod_database_code               9012587
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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
Ca 0.04200 0.25000 0.54000 0.01267
Ta 0.14120 -0.00560 0.03760 0.01178
O1 -0.02400 0.03500 0.22500 ?
O2 0.21300 0.04900 0.38300 0.00760
O3 0.14600 0.25000 -0.03300 0.04053
O4 0.12200 -0.25000 0.16200 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011896