#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002726.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_9002726
_chemical_name 'Neustadtelite'
loop_
_publ_author_name
'Krause W'
'Bernhardt H J'
'McCammon C A'
'Effenberger H'
_journal_name_full "American Mineralogist"
_journal_volume 87
_journal_year 2002
_journal_page_first 726
_journal_page_last 738
_publ_section_title
;
 Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachit
;
_chemical_formula_sum 'Bi1.96 Ca.04 Fe1.5 Co.38 Ni.04 Al.05 Zn.01 Cu.01 As2 O12
_cell_length_a 4.566
_cell_length_b 6.158
_cell_length_c 8.972
_cell_angle_alpha 95.52
_cell_angle_beta 99.51
_cell_angle_gamma 92.85
_cell_volume 247.095
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi1   0.16150   0.29550   0.40120   0.49000
Ca1   0.16150   0.29550   0.40120   0.01000
Bi2   0.25900   0.32250   0.39340   0.49000
Ca2   0.25900   0.32250   0.39340   0.01000
FeM1   0.00000   0.00000   0.00000   1.00000
FeM2   0.00000   0.50000   0.00000   0.50000
CoM2   0.00000   0.50000   0.00000   0.38000
NiM2   0.00000   0.50000   0.00000   0.04000
AlM2   0.00000   0.50000   0.00000   0.05000
ZnM2   0.00000   0.50000   0.00000   0.01000
CuM2   0.00000   0.50000   0.00000   0.01000
As   0.54620   0.79130   0.21425   1.00000
O1   0.32810   0.56030   0.19630   1.00000
O-H2   0.15310   0.74270   0.89020   1.00000
O3   0.34430   0.00630   0.17640   1.00000
O4   0.22690   0.24220   0.91980   1.00000
O5   0.26990   0.61960   0.53530   1.00000
O6   0.24720   0.14360   0.61330   1.00000