#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009417.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_9009417
loop_
_publ_author_name
'Krause, W.'
'Bernhardt, H. J.'
'Effenberger, H.'
'Martin, M.'
_publ_section_title
;
 Cobalttsumcorite and nickellotharmeyerite, two new minerals from
 Schneeberg, Germany: description and crystal structure
 Locality: Schneeberg, Germany
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              588
_journal_page_last               576
_journal_volume                  2001
_journal_year                    2001
_chemical_formula_sum
'As2 Bi0.031 Ca0.969 Co0.2 Fe0.7 H5 Ni1.1 O10'
_chemical_name_mineral           Nickellotharmeyerite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.32
_cell_angle_gamma                90
_cell_length_a                   9.040
_cell_length_b                   6.229
_cell_length_c                   7.397
_cell_volume                     376.512
_exptl_crystal_density_diffrn    4.195
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11542'
_[local]_cod_chemical_formula_sum_orig
'(Ca.969 Bi.031) (Ni1.1 Fe.7 Co.2) As2 O10 H5'
_cod_database_code               9009417
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
Ca1 0.00000 0.00000 0.00000 0.96900 0.02260
Bi1 0.00000 0.00000 0.00000 0.03100 0.02260
Ni2 0.25000 0.25000 0.50000 0.55000 0.01520
Fe2 0.25000 0.25000 0.50000 0.35000 0.01520
Co2 0.25000 0.25000 0.50000 0.10000 0.01520
As2 0.91699 0.50000 0.20906 1.00000 0.01470
O2 0.31940 0.00000 0.36620 1.00000 0.01880
O3 0.03540 0.27850 0.24690 1.00000 0.01740
O4 0.24210 0.50000 0.01810 1.00000 0.02560
O-H1 0.34360 0.50000 0.40730 0.50000 0.01740
Wat1 0.34360 0.50000 0.40730 0.50000 0.01740
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
Ca1 0.02560 0.01970 0.02510 0.00000 0.01320 0.00000
Bi1 0.02560 0.01970 0.02510 0.00000 0.01320 0.00000
Ni2 0.01380 0.01310 0.01780 -0.00010 0.00570 -0.00030
Fe2 0.01380 0.01310 0.01780 -0.00010 0.00570 -0.00030
Co2 0.01380 0.01310 0.01780 -0.00010 0.00570 -0.00030
As2 0.01220 0.01460 0.01750 0.00000 0.00650 0.00000
O2 0.02100 0.01400 0.02700 0.00000 0.01600 0.00000
O3 0.01500 0.01700 0.01800 0.00120 0.00510 -0.00110
O4 0.01600 0.03500 0.02000 0.00000 0.00300 0.00000
OH1 0.01400 0.01600 0.02400 0.00000 0.01000 0.00000
Wat1 0.01400 0.01600 0.02400 0.00000 0.01000 0.00000