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#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/43/2104346.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_2104346
loop_
_publ_author_name
'Stöger, Berthold'
'Weil, Matthias'
'Zobetz, Erich'
'Giester, Gerald'
_publ_section_title
;
 Polymorphism of CaTeO₃ and solid solutions
 CaₓSr~1{-~x}TeO₃
;
_journal_coeditor_code           SN5078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              167
_journal_page_last               181
_journal_paper_doi               10.1107/S0108768109002997
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Ca Te O3'
_chemical_formula_sum            'Ca O3 Te'
_chemical_formula_weight         215.68
_chemical_name_systematic
;
 calcium(II) tellurium(IV) oxide - gamma MDO2 idealised
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           custom
_cell_angle_alpha                90.00
_cell_angle_beta                 110.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.4010(17)
_cell_length_b                   5.6913(11)
_cell_length_c                   22.680(5)
_cell_volume                     1013.6(3)
_cod_data_source_file            sn5078.cif
_cod_data_source_block           CaTeO3-MDO2-idealised
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1 0.3299 0.2500 0.1255 . . d . 1 . .
Te Te2 0.6859 0.2500 0.0121 . . d . 1 . .
Ca Ca2 0.0188 0.7500 0.0584 . . d . 1 . .
O O4 0.7478 0.2500 0.0983 . . d . 1 . .
O O5 0.8177 0.0159 0.9973 . . d . 1 . .
O O6 0.8177 0.4841 0.9973 . . d . 1 . .
Te Te3 0.7415 0.8351 0.1639 . . d . 1 . .
Ca Ca1 0.9925 0.3423 0.1826 . . d . 1 . .
Ca Ca3 0.2950 0.8267 0.2227 . . d . 1 . .
O O1 0.1462 0.0884 0.1278 . . d . 1 . .
O O2 0.2419 0.5475 0.1449 . . d . 1 . .
O O3 0.4707 0.1572 0.2037 . . d . 1 . .
O O7 0.7825 0.5963 0.2221 . . d . 1 . .
O O8 0.8466 0.0650 0.2245 . . d . 1 . .
O O9 0.9257 0.7416 0.1439 . . d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
