#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014542.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_9014542
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Rumsey, M. S.'
'Dini, M.'
'Birch, W. D.'
'Spratt, J.'
'Pluth, J. J.'
'Steele, I. M.'
'Jenkins, R. A.'
'Pinch, W. W.'
_publ_section_title
;
 The heteropolymolybdate family: structural relations, nomenclature scheme and new species
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1175
_journal_page_last               1207
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum
'As2 Ca1.928 Fe3 H48.352 Mg Mo8 Na0.072 O61.176'
_chemical_name_mineral           Betpakdalite-CaMg
_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                 131.528
_cell_angle_gamma                90
_cell_length_a                   19.5336
_cell_length_b                   11.0637
_cell_length_c                   15.2559
_cell_volume                     2468.248
_database_code_amcsd             0019591
_exptl_crystal_density_diffrn    2.981
_[local]_cod_chemical_formula_sum_orig
'Ca1.928 Na.072 Mg Mo8 As2 Fe3 O61.176 H48.352'
_cod_database_code               9014542
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
Ca 0.02920 0.02410 0.02870 0.00010 0.01690 0.01010
Na 0.02920 0.02410 0.02870 0.00010 0.01690 0.01010
Mg 0.01020 0.01950 0.01640 0.00000 0.00910 0.00000
Mo1 0.00993 0.00816 0.00875 0.00080 0.00695 0.00072
Mo2 0.00734 0.00876 0.00776 0.00000 0.00498 0.00000
Mo3 0.00946 0.01899 0.00823 0.00000 0.00560 0.00000
As 0.00817 0.00905 0.00843 0.00000 0.00564 0.00000
Fe1 0.01247 0.00966 0.01233 -0.00046 0.00876 0.00073
Fe2 0.01080 0.01450 0.01260 0.00000 0.00840 0.00000
O1 0.00880 0.01130 0.00760 0.00000 0.00470 0.00000
O2 0.01040 0.01450 0.01040 0.00000 0.00720 0.00000
O3 0.01650 0.01410 0.01840 -0.00210 0.01260 -0.00400
O4 0.01110 0.01630 0.01210 0.00070 0.00780 0.00040
O5 0.02210 0.01300 0.01810 -0.00070 0.01580 -0.00170
O6 0.01180 0.01590 0.01660 0.00010 0.00870 0.00050
O7 0.02230 0.01410 0.01360 0.00600 0.01000 -0.00240
O8 0.00900 0.03060 0.01410 0.00000 0.00790 0.00000
O9 0.02220 0.02410 0.01460 -0.00240 0.00860 0.00270
O10 0.01140 0.02370 0.01490 0.00000 0.00770 0.00000
O11 0.02620 0.01910 0.01960 0.00200 0.01720 0.00520
O12 0.00820 0.05800 0.01160 0.00000 0.00460 0.00000
Wat1 0.03830 0.06700 0.04590 -0.02040 0.02910 0.00240
Wat2 0.02150 0.05500 0.02750 0.00000 0.01080 0.00000
Wat3 0.05400 0.03640 0.04900 0.00000 0.04320 0.00000
Wat4 0.03300 0.06000 0.02700 0.00010 0.02120 0.00840
Wat5 0.06700 0.05900 0.05600 -0.01500 0.03700 0.00200
Wat6 0.04400 0.03400 0.04000 0.00040 0.03000 -0.00230
Wat7 0.05400 0.03000 0.04700 0.00700 0.04300 0.00100
Wat8 0.05500 0.05500 0.05400 0.00800 0.02200 -0.00300
Wat9 0.05300 0.05400 0.05800 0.00200 0.03400 0.00300
Wat10 0.04500 0.05100 0.03100 -0.01300 0.02300 -0.00600
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
Ca 0.15478 -0.17861 0.48479 0.48200 0.02920
Na 0.15478 -0.17861 0.48479 0.01800 0.02920
Mg 0.50000 0.00000 0.00000 1.00000 0.01520
Mo1 0.21485 -0.16051 0.19400 1.00000 0.00835
Mo2 0.37095 0.00000 0.19671 1.00000 0.00797
Mo3 0.37583 0.00000 0.42469 1.00000 0.01243
As -0.13470 0.00000 0.05865 1.00000 0.00844
Fe1 0.75000 0.75000 0.00000 1.00000 0.01106
Fe2 0.00000 0.00000 0.00000 1.00000 0.01209
O1 0.21258 0.00000 0.09237 1.00000 0.00980
O2 0.23791 0.00000 0.28512 1.00000 0.01150
O3 0.34240 -0.12493 0.10234 1.00000 0.01550
O4 0.35036 -0.11319 0.28652 1.00000 0.01300
O5 0.21873 -0.25423 0.10148 1.00000 0.01580
O6 0.09475 -0.12795 0.10119 1.00000 0.01530
O7 0.15162 -0.12422 -0.10525 1.00000 0.01820
O8 0.02891 0.00000 -0.10550 1.00000 0.01770
O9 0.37073 -0.12265 0.48874 1.00000 0.02310
O10 0.48694 0.00000 0.29210 1.00000 0.01750
O11 0.23494 -0.26014 0.29470 1.00000 0.02000
O12 0.50000 0.00000 0.50000 1.00000 0.02750
Wat1 0.46462 -0.13550 0.05700 1.00000 0.04950
Wat2 0.62820 0.00000 0.16560 1.00000 0.03890
Wat3 -0.20930 0.00000 0.22040 1.00000 0.03890
Wat4 0.12700 -0.04850 0.33880 0.52800 0.03880
Wat5 -0.10820 -0.02820 0.46070 0.51500 0.06400
Wat6 -0.29340 -0.04300 0.40600 0.54600 0.03720
Wat7 -0.23100 -0.19860 0.50530 0.49500 0.03630
Wat8 0.47700 -0.30860 0.35110 0.77000 0.06600
Wat9 0.05690 -0.23260 0.25780 0.52600 0.05800
Wat10 0.41600 -0.19780 0.69850 0.29700 0.04400
Wat11 0.51400 -0.26800 0.30600 0.15700 0.06900
Wat12 0.49220 -0.30300 0.41200 0.21000 0.07100