#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009416.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_9009416
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
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              588
_journal_page_last               576
_journal_volume                  2001
_journal_year                    2001
_chemical_compound_source        'Schneeberg, Germany'
_chemical_formula_sum
'Al0.04 As2 Co0.79 Fe0.73 H6 Ni0.4 O10.2 Pb Zn0.04'
_chemical_name_mineral           Cobalttsumcorite
_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                 115.02
_cell_angle_gamma                90
_cell_length_a                   9.107
_cell_length_b                   6.316
_cell_length_c                   7.571
_cell_volume                     394.617
_database_code_amcsd             0014915
_exptl_crystal_density_diffrn    5.373
_cod_original_formula_sum
'Pb (Co.79 Fe.73 Ni.4 Zn.04 Al.04) As2 O10.2 H6'
_cod_database_code               9009416
loop_
_space_group_symop_operation_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_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
Pb1 0.02110 0.02170 0.01750 0.00000 0.00340 0.00000
Co2 0.00880 0.00950 0.01050 -0.00020 0.00300 0.00030
Fe2 0.00880 0.00950 0.01050 -0.00020 0.00300 0.00030
Ni2 0.00880 0.00950 0.01050 -0.00020 0.00300 0.00030
Zn2 0.00880 0.00950 0.01050 -0.00020 0.00300 0.00030
Al2 0.00880 0.00950 0.01050 -0.00020 0.00300 0.00030
As 0.00770 0.01060 0.01000 0.00000 0.00410 0.00000
O2 0.01000 0.01800 0.01300 0.00000 0.00700 0.00000
O3 0.00900 0.00900 0.01700 -0.00200 0.00400 0.00200
O4 0.01300 0.04100 0.01300 0.00000 0.00000 0.00000
OH1 0.00900 0.01600 0.01800 0.00000 0.00700 0.00000
Wat1 0.00900 0.01600 0.01800 0.00000 0.00700 0.00000
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
Pb1 0.00000 0.00000 0.00000 1.00000 0.02180
Co2 0.25000 0.25000 0.50000 0.39500 0.01000
Fe2 0.25000 0.25000 0.50000 0.36500 0.01000
Ni2 0.25000 0.25000 0.50000 0.20000 0.01000
Zn2 0.25000 0.25000 0.50000 0.02000 0.01000
Al2 0.25000 0.25000 0.50000 0.02000 0.01000
As 0.91849 0.50000 0.21755 1.00000 0.00930
O2 0.30960 0.00000 0.35490 1.00000 0.01300
O3 0.03510 0.27950 0.26560 1.00000 0.01240
O4 0.22190 0.50000 0.01390 1.00000 0.02370
O-H1 0.34250 0.50000 0.40760 0.35000 0.01360
Wat1 0.34250 0.50000 0.40760 0.75000 0.01360