#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009451.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_9009451
_chemical_name 'Julgoldite-Fe'
loop_
_publ_author_name
'Allmann R'
'Donnay G'
_journal_name_full "Mineralogical Magazine"
_journal_volume 39
_journal_year 1973
_journal_page_first 271
_journal_page_last 281
_publ_section_title
;
 The crystal structure of julgoldite
 Locality: Langban, Sweden
;
_chemical_formula_sum 'Ca2 Fe3 Si3 O14 H4'
_cell_length_a 8.922
_cell_length_b 6.081
_cell_length_c 19.432
_cell_angle_alpha 90
_cell_angle_beta 97.60
_cell_angle_gamma 90
_cell_volume 1045.016
_symmetry_space_group_name_H-M 'A 1 2/m 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.25540   0.50000   0.33970
Ca2   0.19630   0.50000   0.15630
Fe1   0.50000   0.25000   0.25000
Fe2   0.25430   0.24650   0.49550
Si1   0.05060   0.00000   0.09360
Si2   0.16230   0.00000   0.24780
Si3   0.46500   0.00000   0.40130
O1   0.13530   0.22140   0.07550
O2   0.25820   0.22920   0.24730
O3   0.36740   0.21920   0.41350
O4   0.12830   0.50000   0.44280
O-H5   0.12340   0.00000   0.45560
O6   0.37170   0.50000   0.04530
O-H7   0.37570   0.00000   0.03220
O8   0.03150   0.00000   0.17800
O9   0.47280   0.50000   0.17460
O-H10   0.06150   0.00000   0.31280
O-H11   0.49740   0.00000   0.18350