#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009841.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009841
loop_
_publ_author_name
'Auernhammer, M.'
'Effenberger, H.'
'Hentschel, G.'
'Reinecke, T.'
'Tillmanns, E.'
_publ_section_title
;
 Nickenichite, a new arsenate from the Eifel, Germany
 Locality: Nickenich, Nickenicher Sattel, Eifel, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              153
_journal_page_last               166
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum            'As3 Ca0.41 Cu0.39 Fe0.55 Mg2.45 Na0.76 O12'
_chemical_name_mineral           Nickenichite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.81
_cell_angle_gamma                90
_cell_length_a                   11.882
_cell_length_b                   12.760
_cell_length_c                   6.647
_cell_volume                     928.967
_exptl_crystal_density_diffrn    4.045
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12618'
_[local]_cod_chemical_formula_sum_orig
'Na.76 Ca.41 Cu.39 (Mg2.45 Fe.55) As3 O12'
_cod_database_code               9009841
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na 0.00000 0.99220 0.25000 0.76000 0.02964
Ca 0.00000 0.50000 0.00000 0.41000 0.03508
Cu 0.00000 0.50260 0.25000 0.39000 0.01684
MgMe1 0.00000 0.26160 0.25000 0.89000 0.02204
FeMe1 0.00000 0.26160 0.25000 0.11000 0.02204
MgMe2 0.21430 0.15580 0.12440 0.78000 0.01279
FeMe2 0.21430 0.15580 0.12440 0.22000 0.01279
As1 0.00000 0.71180 0.25000 1.00000 0.01254
As2 0.26733 0.38706 0.37570 1.00000 0.01267
O11 0.89150 0.62320 0.23810 1.00000 0.01976
O12 -0.03860 0.78400 0.02000 1.00000 0.01532
O21 0.11690 0.39330 0.31500 1.00000 0.01621
O22 0.28380 0.31410 0.17850 1.00000 0.01330
O23 0.33250 0.50420 0.38870 1.00000 0.01798
O24 0.33970 0.32940 0.61890 1.00000 0.01456
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.01800 0.03400 0.03000 0.00000 0.00100 0.00000
Ca 0.04100 0.01000 0.03300 -0.00300 -0.01000 0.00100
Cu 0.01400 0.00500 0.03000 0.00000 0.00700 0.00000
MgMe1 0.02800 0.01600 0.02200 0.00000 0.00900 0.00000
FeMe1 0.02800 0.01600 0.02200 0.00000 0.00900 0.00000
MgMe2 0.01620 0.00910 0.01470 0.00050 0.00780 0.00130
FeMe2 0.01620 0.00910 0.01470 0.00050 0.00780 0.00130
As1 0.01660 0.00730 0.01280 0.00000 0.00450 0.00000
As2 0.01640 0.00810 0.01390 -0.00030 0.00630 -0.00030
O11 0.01900 0.01300 0.02700 -0.00500 0.00800 0.00300
O12 0.01100 0.02400 0.01100 -0.00300 0.00400 0.00600
O21 0.01500 0.01200 0.02500 0.00000 0.01100 -0.00500
O22 0.01900 0.01000 0.01200 -0.00100 0.00700 -0.00400
O23 0.01800 0.01400 0.02200 -0.00400 0.00900 0.00000
O24 0.02000 0.01200 0.01100 0.00100 0.00500 0.00300