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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/9/9004267.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_9004267
_chemical_name 'Harrisonite'
loop_
_publ_author_name
'Grice J D'
'Roberts A C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 31
_journal_year 1993
_journal_page_first 781
_journal_page_last 785
_publ_section_title
;
 Harrisonite, a well-ordered silico-phosphate with a layered crystal structure.
 Ca(Fe,Mg)6(SiO4)2(PO4)2
 Locality: Arcedeckne Island, Artic Canada
;
_chemical_formula_sum 'Ca (Fe5.28 Mg.72) Si2 P2 O16'
_cell_length_a 6.248
_cell_length_b 6.248
_cell_length_c 26.802
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 906.108
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
Ca   0.00000   0.00000   0.00000   1.00000   0.01130
Fe   0.49690   0.99380   0.09500   0.88000   0.00780
Mg   0.49690   0.99380   0.09500   0.12000   0.00780
Si   0.00000   0.00000   0.86230   1.00000   0.00580
P   0.00000   0.00000   0.68020   1.00000   0.00620
O1   0.00000   0.00000   0.19880   1.00000   0.00900
O2   0.00000   0.00000   0.62240   1.00000   0.00800
O3   0.14290   0.28580   0.11830   1.00000   0.00920
O4   0.79790   0.59580   0.03620   1.00000   0.01040