#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009593.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_9009593
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Verfeinerung der kristallstruktur von synthetischem teineit CuTeO3*2(H2O)
 Note: Synthetic sample.
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              287
_journal_page_last               298
_journal_volume                  24
_journal_year                    1977
_chemical_formula_sum            'Cu H4 O5 Te'
_chemical_name_mineral           Teineite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.634
_cell_length_b                   9.597
_cell_length_c                   7.428
_cell_volume                     472.915
_database_code_amcsd             0015667
_exptl_crystal_density_diffrn    3.836
_cod_original_formula_sum        'Cu Te O5 H4'
_cod_database_code               9009593
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.00722 0.01039 0.01330 -0.00469 0.00241 -0.00329
Te 0.00861 0.00912 0.01127 0.00089 0.00063 -0.00013
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu 0.53070 0.15600 0.20110 0.01026 Cu 0
Te 0.71060 0.38950 0.47380 0.00963 Te 0
O1 0.24030 0.21250 0.74150 0.01646 O 0
O2 0.97920 0.38080 0.54340 0.00887 O 0
O3 0.27630 0.06480 0.13330 0.01140 O 0
Wat4 0.06470 0.28870 0.05010 0.01773 O 2
Wat5 0.28730 0.44770 0.32990 0.01646 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:59+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015667