#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002726.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_9002726
loop_
_publ_author_name
'Krause, W.'
'Bernhardt, H. J.'
'McCammon, C. A.'
'Effenberger, H.'
_publ_section_title
;Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of
 medenbachite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              726
_journal_page_last               738
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum
'Al0.05 As2 Bi1.96 Ca0.04 Co0.38 Cu0.01 Fe1.5 H2 Ni0.04 O12 Zn0.01'
_chemical_name_mineral           Neustadtelite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.52
_cell_angle_beta                 99.51
_cell_angle_gamma                92.85
_cell_formula_units_Z            1
_cell_length_a                   4.566
_cell_length_b                   6.158
_cell_length_c                   8.972
_cell_volume                     247.095
_database_code_amcsd             0002815
_exptl_crystal_density_diffrn    5.821
_cod_original_formula_sum
'Bi1.96 Ca.04 Fe1.5 Co.38 Ni.04 Al.05 Zn.01 Cu.01 As2 O12 H2'
_cod_database_code               9002726
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Bi1 0.16150 0.29550 0.40120 0.49000 Bi 0
Ca1 0.16150 0.29550 0.40120 0.01000 Ca 0
Bi2 0.25900 0.32250 0.39340 0.49000 Bi 0
Ca2 0.25900 0.32250 0.39340 0.01000 Ca 0
FeM1 0.00000 0.00000 0.00000 1.00000 Fe 0
FeM2 0.00000 0.50000 0.00000 0.50000 Fe 0
CoM2 0.00000 0.50000 0.00000 0.38000 Co 0
NiM2 0.00000 0.50000 0.00000 0.04000 Ni 0
AlM2 0.00000 0.50000 0.00000 0.05000 Al 0
ZnM2 0.00000 0.50000 0.00000 0.01000 Zn 0
CuM2 0.00000 0.50000 0.00000 0.01000 Cu 0
As 0.54620 0.79130 0.21425 1.00000 As 0
O1 0.32810 0.56030 0.19630 1.00000 O 0
O-H2 0.15310 0.74270 0.89020 1.00000 O 1
O3 0.34430 0.00630 0.17640 1.00000 O 0
O4 0.22690 0.24220 0.91980 1.00000 O 0
O5 0.26990 0.61960 0.53530 1.00000 O 0
O6 0.24720 0.14360 0.61330 1.00000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:23+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002815
