#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004732.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_9004732
loop_
_publ_author_name
'Tait, K. T.'
'Hawthorne, F. C.'
_publ_section_title
;Refinement of the crystal structure of arseniopleite: Confirmation of its
 status as a valid species
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              71
_journal_page_last               77
_journal_paper_doi               10.2113/gscanmin.41.1.71
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum
'As3 Ba0.01 Ca0.68 Fe0.27 Mg0.52 Mn2.21 Na1.25 O12 Pb0.06'
_chemical_name_mineral           Arseniopleite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.25
_cell_angle_gamma                90
_cell_length_a                   6.8113
_cell_length_b                   13.0358
_cell_length_c                   11.3245
_cell_formula_units_Z            4
_cell_volume                     989.464
_database_code_amcsd             0005825
_exptl_crystal_density_diffrn    4.267
_cod_original_formula_sum
'Ca.68 Na1.25 Pb.06 Ba.01 Mn2.21 Mg.52 Fe.27 As3 O12'
_cod_database_code               9004732
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
CaX1 0.02170 0.00131 0.51196 0.34000 0.01270
NaX1 0.02170 0.00131 0.51196 0.16000 0.01270
NaX2 0.25000 0.01816 0.00000 0.93000 0.02670
PbX2 0.25000 0.01816 0.00000 0.06000 0.02670
BaX2 0.25000 0.01816 0.00000 0.01000 0.02670
MnM1 0.25000 0.73506 0.00000 1.00000 0.01148
MnM2 0.08846 0.15590 0.21656 0.60500 0.01132
MgM2 0.08846 0.15590 0.21656 0.26000 0.01132
FeM2 0.08846 0.15590 0.21656 0.13500 0.01132
As1 0.25000 0.28829 0.00000 1.00000 0.01037
As2 0.10766 0.88811 0.23133 1.00000 0.00967
O1 0.06690 0.21526 0.03833 1.00000 0.01480
O2 0.14810 0.12546 0.39581 1.00000 0.02450
O3 0.27710 0.83036 0.16070 1.00000 0.01430
O4 0.19630 0.90301 0.37980 1.00000 0.01500
O5 0.10190 0.31791 0.28168 1.00000 0.01530
O6 0.05520 0.00113 0.16087 1.00000 0.01600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005825
