#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$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_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_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
Bi1 0.04040 0.02720 0.02530 0.01530 0.00360 0.00100
Ca1 0.04040 0.02720 0.02530 0.01530 0.00360 0.00100
Bi2 0.03500 0.02470 0.02530 0.01140 0.00310 0.00230
Ca2 0.03500 0.02470 0.02530 0.01140 0.00310 0.00230
FeM1 0.01940 0.01880 0.01910 0.00700 0.00170 0.00180
FeM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
CoM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
NiM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
AlM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
ZnM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
CuM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
As 0.02080 0.01890 0.01960 0.00750 0.00290 0.00310
O1 0.02500 0.02000 0.03200 0.00700 0.00300 0.01100
OH2 0.02400 0.02200 0.02500 0.00300 -0.00300 0.00700
O3 0.01500 0.02600 0.02800 0.00400 -0.00100 0.00700
O4 0.02800 0.02600 0.01800 0.01300 0.00700 0.00200
O5 0.02600 0.04000 0.02000 0.00500 -0.00400 -0.00800
O6 0.03400 0.04000 0.02500 0.00700 -0.00700 -0.00300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi1 0.16150 0.29550 0.40120 0.49000
Ca1 0.16150 0.29550 0.40120 0.01000
Bi2 0.25900 0.32250 0.39340 0.49000
Ca2 0.25900 0.32250 0.39340 0.01000
FeM1 0.00000 0.00000 0.00000 1.00000
FeM2 0.00000 0.50000 0.00000 0.50000
CoM2 0.00000 0.50000 0.00000 0.38000
NiM2 0.00000 0.50000 0.00000 0.04000
AlM2 0.00000 0.50000 0.00000 0.05000
ZnM2 0.00000 0.50000 0.00000 0.01000
CuM2 0.00000 0.50000 0.00000 0.01000
As 0.54620 0.79130 0.21425 1.00000
O1 0.32810 0.56030 0.19630 1.00000
O-H2 0.15310 0.74270 0.89020 1.00000
O3 0.34430 0.00630 0.17640 1.00000
O4 0.22690 0.24220 0.91980 1.00000
O5 0.26990 0.61960 0.53530 1.00000
O6 0.24720 0.14360 0.61330 1.00000