#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
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#
# 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_9012854
loop_
_publ_author_name
'Hawthorne, F. C.'
'Cooper, M. A.'
'Paar, W. H.'
_publ_section_title
;
 The crystal structure of braithwaiteite
 Locality: Black Vein, Laurani, Bolivia
;
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              15
_journal_page_last               29
_journal_volume                  61
_journal_year                    2008
_chemical_formula_sum            'As6 Cu5 H18 Na O34 Sb0.96 Ti1.04'
_chemical_name_mineral           Braithwaiteite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.973
_cell_angle_beta                 104.274
_cell_angle_gamma                93.839
_cell_length_a                   7.0308
_cell_length_b                   9.8823
_cell_length_c                   10.6754
_cell_volume                     679.756
_[local]_cod_data_source_file    12963.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'As6 (Sb.96 Ti1.04) Cu5 Na O34 H18'
loop_
_symmetry_equiv_pos_as_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_U_iso_or_equiv
As1 0.33679 0.29089 0.14914 1.00000 0.01027
As2 0.85183 0.64761 0.27315 1.00000 0.01285
As3 0.29261 0.80421 0.14848 1.00000 0.00982
SbM1 0.50000 0.00000 0.00000 0.57000 0.01032
TiM1 0.50000 0.00000 0.00000 0.43000 0.01032
SbM2 0.00000 0.00000 0.00000 0.39000 0.01008
TiM2 0.00000 0.00000 0.00000 0.61000 0.01008
Cu1 0.00000 0.50000 0.00000 1.00000 0.01260
Cu2 0.00000 0.50000 0.50000 1.00000 0.02080
Cu3 0.50000 0.50000 0.00000 1.00000 0.01340
Cu4 0.41498 0.60770 0.31466 1.00000 0.01492
Na 0.50000 0.00000 0.50000 1.00000 0.03270
O1 0.12510 0.18970 0.13870 1.00000 0.01470
O2 0.40460 0.41220 0.30700 1.00000 0.01560
O3 0.29500 0.36910 0.02700 1.00000 0.01530
O4 0.51860 0.18750 0.14320 1.00000 0.01530
O5 0.88640 0.82790 0.29750 1.00000 0.02290
O6 0.60630 0.58470 0.19520 1.00000 0.01590
O7 0.88540 0.64260 0.43220 1.00000 0.02020
O8 0.01090 0.56820 0.19360 1.00000 0.01720
O9 0.36700 0.79350 0.30670 1.00000 0.01340
O10 0.48870 0.90140 0.13430 1.00000 0.01440
O11 0.22880 0.64530 0.02630 1.00000 0.01490
O12 0.10260 0.90330 0.14080 1.00000 0.01400
O13 0.77890 0.02010 0.06680 1.00000 0.01460
OW1 -0.09080 0.35020 0.31330 1.00000 0.02480
OW2 0.34000 0.64270 0.48880 1.00000 0.02010
OW3 0.25010 0.12240 0.41470 1.00000 0.04840
OW4 0.73410 0.09030 0.40160 1.00000 0.03750
H1 0.00600 0.31000 0.26800 1.00000 0.05000
H2 -0.22100 0.29200 0.27300 1.00000 0.05000
H3 0.30800 0.73800 0.52700 1.00000 0.05000
H4 0.45000 0.63700 0.56200 1.00000 0.05000
H5 0.18300 0.19300 0.46600 1.00000 0.05000
H6 0.17800 0.09100 0.31800 1.00000 0.05000
H7 0.68300 0.03300 0.30600 1.00000 0.05000
H8 0.85100 0.05400 0.44400 1.00000 0.05000
H9 0.99000 0.85900 0.26200 1.00000 0.05000
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
As1 0.01158 0.00838 0.01128 0.00194 0.00300 0.00382
As2 0.01238 0.01489 0.01110 0.00178 0.00301 0.00417
As3 0.01070 0.00859 0.01085 0.00183 0.00261 0.00436
SbM1 0.01010 0.00920 0.01310 0.00217 0.00425 0.00460
TiM1 0.01010 0.00920 0.01310 0.00217 0.00425 0.00460
SbM2 0.00920 0.00960 0.01220 0.00181 0.00258 0.00480
TiM2 0.00920 0.00960 0.01220 0.00181 0.00258 0.00480
Cu1 0.01320 0.01270 0.01070 -0.00080 0.00320 0.00270
Cu2 0.02570 0.02330 0.01560 0.00950 0.00410 0.00960
Cu3 0.01360 0.01500 0.01080 -0.00120 0.00240 0.00450
Cu4 0.02330 0.01030 0.01410 0.00451 0.00782 0.00565
Na 0.04820 0.02070 0.02270 0.00070 0.00400 0.00340
O1 0.01330 0.01110 0.01900 -0.00070 0.00570 0.00320
O2 0.02520 0.00930 0.01040 0.00310 0.00310 0.00180
O3 0.01710 0.01700 0.01270 0.00100 0.00110 0.00860
O4 0.01390 0.01280 0.01720 0.00620 0.00210 0.00270
O5 0.03030 0.01450 0.02780 0.00310 0.01480 0.00690
O6 0.01210 0.02260 0.01160 -0.00060 0.00350 0.00410
O7 0.02820 0.02400 0.01120 0.01080 0.00520 0.00850
O8 0.01550 0.02020 0.01410 0.00340 0.00350 0.00330
O9 0.01930 0.01130 0.01080 0.00470 0.00310 0.00550
O10 0.01120 0.01720 0.01700 -0.00130 0.00230 0.01090
O11 0.01810 0.01070 0.01590 0.00010 0.00730 0.00260
O12 0.01400 0.01650 0.01590 0.00750 0.00560 0.00930
O13 0.00920 0.01750 0.01600 0.00150 0.00170 0.00510
OW1 0.02500 0.02910 0.01870 0.00400 0.00590 0.00550
OW2 0.02830 0.01910 0.01520 0.00880 0.00640 0.00750
OW3 0.07000 0.04400 0.02370 0.02800 0.00440 0.00330
OW4 0.04600 0.02270 0.04000 0.01260 0.00970 0.00350