#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/55/9005536.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_9005536
loop_
_publ_author_name
'Krause, W.'
'Bernhardt, H. J.'
'Effenberger, H.'
'Witzke, T.'
_publ_section_title
;
 Schneebergite and nickelschneebergite from Schneeberg, Saxony, Germany:
 the first Bi-bearing members of the tsumcorite group
 Sample: #358
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              115
_journal_page_last               126
_journal_paper_doi               10.1127/0935-1221/2002/0014-0115
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        'Schneeberg, Saxony, Germany'
_chemical_formula_sum
'As2 Bi0.653 Ca0.347 Co1.04 Fe0.36 H5 Ni0.6 O10'
_chemical_name_mineral           Schneebergite
_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                 115.19
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.005
_cell_length_b                   6.211
_cell_length_c                   7.440
_cell_volume                     376.547
_database_code_amcsd             0006924
_exptl_crystal_density_diffrn    5.132
_cod_original_formula_sum
'(Bi.653 Ca.347) (Co1.04 Ni.6 Fe.36) As2 O10 H5'
_cod_database_code               9005536
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
BiMe1 0.01600 0.01110 0.01560 0.00000 0.00810 0.00000
CaMe1 0.01600 0.01110 0.01560 0.00000 0.00810 0.00000
CoMe2 0.00610 0.00610 0.00680 -0.00010 0.00130 -0.00040
NiMe2 0.00610 0.00610 0.00680 -0.00010 0.00130 -0.00040
FeMe2 0.00610 0.00610 0.00680 -0.00010 0.00130 -0.00040
As 0.00590 0.00660 0.00950 0.00000 0.00300 0.00000
OH1 0.01100 0.01500 0.00900 0.00000 0.00400 0.00000
Wat1 0.01100 0.01500 0.00900 0.00000 0.00400 0.00000
O2 0.01100 0.01100 0.02400 0.00000 0.01700 0.00000
O3 0.00900 0.00600 0.01000 0.00200 0.00000 -0.00200
O4 0.01100 0.02700 0.00900 0.00000 0.00000 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
_atom_site_type_symbol
_atom_site_attached_hydrogens
BiMe1 0.00000 0.00000 0.00000 0.65300 0.01370 Bi 0
CaMe1 0.00000 0.00000 0.00000 0.34700 0.01370 Ca 0
CoMe2 0.25000 0.25000 0.50000 0.52000 0.00680 Co 0
NiMe2 0.25000 0.25000 0.50000 0.30000 0.00680 Ni 0
FeMe2 0.25000 0.25000 0.50000 0.18000 0.00680 Fe 0
As 0.91418 0.50000 0.20607 1.00000 0.00750 As 0
O-H1 0.34850 0.50000 0.41380 0.50000 0.01190 O 1
Wat1 0.34850 0.50000 0.41380 0.50000 0.01190 O 2
O2 0.31860 0.00000 0.35990 1.00000 0.01170 O 0
O3 0.03360 0.27990 0.24210 1.00000 0.00940 O 0
O4 0.24250 0.50000 0.01980 1.00000 0.01720 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:26+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006924
