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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004528
_chemical_name 'Choloalite'
loop_
_publ_author_name
'Lam A E'
'Groat L A'
'Grice J D'
'Ercit T S'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 37
_journal_year 1999
_journal_page_first 721
_journal_page_last 729
_publ_section_title
;
 The crystal structure of choloalite
;
_chemical_formula_sum 'Te6 (Cu2.79 Sb.21) (Pb2.7 Ca.3) O18 Cl.92'
_cell_length_a 12.520
_cell_length_b 12.520
_cell_length_c 12.520
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1962.515
_symmetry_space_group_name_H-M 'P 41 3 2'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_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