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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/9/9009950.cif $
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#
# 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_9009950
_chemical_name 'Turkestanite'
loop_
_publ_author_name
'Kabalov Yu K'
'Sokolova E V'
'Pautov L A'
'Schneider J'
_journal_name_full "Crystallography Reports"
_journal_volume 43
_journal_year 1998
_journal_page_first 584
_journal_page_last 588
_publ_section_title
;
 Crystal structure of a new mineral turkestanite: a calcium analogue of steacyit
 Locality: Dzhelisu massif, Alayskiy range, Tien Shan, Kyrgyzstan
 Note: calculated Biso's disagree with reported values
 Note: z(O3) adjusted to match reported bond lengths
;
_chemical_formula_sum 'Th Ca1.4 Na.5 K.53 Si8 O20'
_cell_length_a 7.5792
_cell_length_b 7.5792
_cell_length_c 14.7042
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 844.672
_symmetry_space_group_name_H-M 'P 4/m c c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x,-z'
  '-y,x,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x,-z'
  'y,-x,z'
  '-x,y,1/2+z'
  'x,-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
ThA   0.00000   0.00000   0.25000   1.00000   0.01077
CaB   0.00000   0.50000   0.25000   0.70000   0.00887
NaB   0.00000   0.50000   0.25000   0.25000   0.00887
KC   0.00000   0.00000   0.00000   0.53000   0.02280
Si   0.25970   0.33580   0.10730   1.00000   0.03546
O1   0.22900   0.31000   0.00000   1.00000   0.04179
O2   0.45400   0.26100   0.13370   1.00000   0.03293
O3   0.11100   0.25800   0.15740   1.00000   0.03293