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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009939.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_9009939
loop_
_publ_author_name
'Rozhdestvenskaya, I. V.'
'Zajakina, N. V.'
'Kim, A. A.'
_publ_section_title
;
 Crystal structure of a zinc calcium tellurate - yafsoanite
;
_journal_name_full               'Mineralogiceskij Zhurnal'
_journal_page_first              75
_journal_page_last               79
_journal_volume                  6
_journal_year                    1984
_chemical_formula_sum            'Ca2.64 O12 Pb0.51 Te2.09 Zn2.61'
_chemical_name_mineral           Yafsoanite
_space_group_IT_number           214
_symmetry_space_group_name_Hall  'I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I 41 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.621
_cell_length_b                   12.621
_cell_length_c                   12.621
_cell_volume                     2010.395
_exptl_crystal_density_diffrn    5.556
_[local]_cod_chemical_formula_sum_orig 'Zn2.61 Pb.51 Te2.09 Ca2.64 O12'
_cod_database_code               9009939
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-z,1/2+x,1/2-y
1/2-z,+x,-y
-y,1/2+z,1/2-x
1/2-y,+z,-x
-x,1/2+y,1/2-z
1/2-x,+y,-z
3/4-x,1/4+z,3/4+y
1/4-x,3/4+z,1/4+y
3/4-z,1/4+y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-y,1/4+x,3/4+z
1/4-y,3/4+x,1/4+z
1/4-x,1/4-z,1/4-y
3/4-x,3/4-z,3/4-y
1/4-z,1/4-y,1/4-x
3/4-z,3/4-y,3/4-x
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/2-z,-x,1/2+y
-z,1/2-x,+y
1/2-y,-z,1/2+x
-y,1/2-z,+x
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4+x,3/4-z,1/4+y
1/4+x,1/4-z,3/4+y
3/4+z,3/4-y,1/4+x
1/4+z,1/4-y,3/4+x
3/4+y,3/4-x,1/4+z
1/4+y,1/4-x,3/4+z
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,1/4-y
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
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
Zn 0.00734 0.00734 0.02001 -0.00140 0.00000 0.00000
Pb 0.00734 0.00734 0.02001 -0.00140 0.00000 0.00000
Te 0.00734 0.00734 0.02001 -0.00140 0.00000 0.00000
Ca 0.00418 0.00418 0.00747 0.01355 0.00000 0.00000
Pb 0.00418 0.00418 0.00747 0.01355 0.00000 0.00000
Te 0.00418 0.00418 0.00747 0.01355 0.00000 0.00000
O1 0.00316 0.02191 0.00709 -0.00608 -0.00507 0.00203
O2 0.01241 0.01697 0.01368 0.00621 0.00013 0.00316
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Zn 0.24057 0.00943 0.12500 0.87000 0.00975
Pb 0.24057 0.00943 0.12500 0.09000 0.00975
Te 0.24057 0.00943 0.12500 0.02000 0.00975
Ca 0.25250 0.50250 0.12500 0.88000 0.00798
Pb 0.25250 0.50250 0.12500 0.08000 0.00798
Te 0.25250 0.50250 0.12500 0.01000 0.00798
Te 0.00443 0.00443 0.00443 1.00000 0.00887
O1 0.13980 -0.03850 -0.02600 1.00000 0.01127
O2 0.85750 0.05880 0.03140 1.00000 0.01469