#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005699.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_9005699
_chemical_name 'Rancieite'
loop_
_publ_author_name
'Ertl A'
'Pertlik F'
'Prem M'
'Post J E'
'Kim S J'
'Brandstatter F'
'Schuster R'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 17
_journal_year 2005
_journal_page_first 163
_journal_page_last 172
_publ_section_title
;
 Rancieite crystals from Friesach, Carinthia, Austria
 Note: Birnessite group
 Locality: Friesach, Carinthia, Austria
;
_chemical_formula_sum 'Ca1.59 Mn.167 O2.187'
_cell_length_a 2.845
_cell_length_b 2.845
_cell_length_c 7.485
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 52.467
_symmetry_space_group_name_H-M 'P -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,-x+y,-z'
  '-x+y,-x,z'
  '-x,-y,-z'
  '-y,x-y,z'
  'x-y,x,-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   0.50000   0.00000   0.50000   0.53000   0.01773
Mn4+   0.00000   0.00000   0.00000   0.16667   0.01773
O1   0.33333   0.66667   0.14000   0.33333   0.01773
O2   0.00000   0.00000   0.50000   0.32000   0.01773
O3   0.66667   0.33333   0.38000   0.60000   0.01773