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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004528.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_9004528
loop_
_publ_author_name
'Lam, A. E.'
'Groat, L. A.'
'Grice, J. D.'
'Ercit, T. S.'
_publ_section_title
;
 The crystal structure of choloalite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              721
_journal_page_last               729
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'Ca0.3 Cl0.92 Cu2.79 O18 Pb2.7 Sb0.21 Te6'
_chemical_name_mineral           Choloalite
_space_group_IT_number           213
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.520
_cell_length_b                   12.520
_cell_length_c                   12.520
_cell_volume                     1962.515
_exptl_crystal_density_diffrn    6.297
_[local]_cod_chemical_formula_sum_orig
'Te6 (Cu2.79 Sb.21) (Pb2.7 Ca.3) O18 Cl.92'
_cod_database_code               9004528
_amcsd_database_code             AMCSD#0005563
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-z,1/2+x,1/2-y
-y,1/2+z,1/2-x
-x,1/2+y,1/2-z
1/4-x,3/4+z,1/4+y
1/4-z,3/4+y,1/4+x
1/4-y,3/4+x,1/4+z
3/4-x,3/4-z,3/4-y
3/4-z,3/4-y,3/4-x
3/4-y,3/4-x,3/4-z
1/2-z,-x,1/2+y
1/2-y,-z,1/2+x
1/2-x,-y,1/2+z
1/2+z,1/2-x,-y
1/2+y,1/2-z,-x
1/2+x,1/2-y,-z
1/4+x,1/4-z,3/4+y
1/4+z,1/4-y,3/4+x
1/4+y,1/4-x,3/4+z
3/4+x,1/4+z,1/4-y
3/4+z,1/4+y,1/4-x
3/4+y,1/4+x,1/4-z
z,x,y
y,z,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
Te 0.02040 0.02650 0.02010 0.00340 0.00470 -0.00050
Cu 0.01930 0.01990 0.01990 -0.00110 0.00110 0.00910
Sb 0.01930 0.01990 0.01990 -0.00110 0.00110 0.00910
Pb1 0.03780 0.03780 0.03780 -0.00730 -0.00730 -0.00730
Ca1 0.03780 0.03780 0.03780 -0.00730 -0.00730 -0.00730
Pb2 0.02650 0.02650 0.02650 -0.00760 -0.00760 -0.00760
Ca2 0.02650 0.02650 0.02650 -0.00760 -0.00760 -0.00760
Cl 0.05480 0.05480 0.05480 0.00240 0.00240 0.00240
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
Te 0.08120 0.44060 0.34010 1.00000 0.02240
Cu 0.12500 0.23210 -0.51790 0.93000 0.01970
Sb 0.12500 0.23210 -0.51790 0.07000 0.01970
Pb1 0.19270 0.19270 0.19270 0.90000 0.03780
Ca1 0.19270 0.19270 0.19270 0.10000 0.03780
Pb2 0.37500 0.37500 0.37500 0.90000 0.02650
Ca2 0.37500 0.37500 0.37500 0.10000 0.02650
O1 0.02610 0.12050 0.26820 1.00000 0.04130
O2 0.17590 0.32740 0.37380 1.00000 0.02320
O3 0.18570 0.52000 0.26130 1.00000 0.02480
Cl 0.87500 0.87500 0.87500 0.92000 0.05480