#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014928.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_9014928
loop_
_publ_author_name
'Yang, H.'
'Evans, S. H.'
'Downs, R. T.'
'Jenkins, R. A.'
_publ_section_title
;
 The crystal structure of vladimirite, with a revised chemical formula,
 Ca4(AsO4)2(AsO3OH)*4H2O
 Note: Sample R080001
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1055
_journal_page_last               1064
_journal_paper_doi               10.3749/canmin.49.4.1055
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Corbriza mine, Copiapo, Chile'
_chemical_formula_sum            'As3 Ca4 H9 O16'
_chemical_name_mineral           Vladimirite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.902
_cell_angle_gamma                90
_cell_length_a                   5.8220
_cell_length_b                   10.1750
_cell_length_c                   22.8816
_cell_volume                     1345.657
_database_code_amcsd             0018559
_exptl_crystal_density_diffrn    3.209
_cod_original_formula_sum        'Ca4 As3 O16 H9'
_cod_database_code               9014928
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Ca1 0.00654 0.01062 0.00963 -0.00001 0.00103 -0.00118
Ca2 0.00690 0.00970 0.01001 0.00056 0.00078 0.00104
Ca3 0.00979 0.01398 0.01017 0.00279 0.00253 0.00264
Ca4 0.00709 0.01097 0.01175 0.00064 -0.00073 -0.00002
As1 0.00611 0.00729 0.00828 0.00042 0.00008 0.00038
As2 0.00565 0.00761 0.00909 0.00072 0.00094 0.00070
As3 0.00516 0.00790 0.00833 0.00013 0.00049 0.00003
O1 0.00959 0.00764 0.01368 0.00062 0.00233 0.00126
O2 0.00705 0.01508 0.02015 0.00536 0.00464 0.00379
O3 0.01296 0.01092 0.01658 0.00070 -0.00784 -0.00169
O4 0.01077 0.01298 0.01130 -0.00102 0.00463 0.00240
O5 0.00751 0.00777 0.01376 0.00060 0.00085 0.00192
O6 0.00269 0.01639 0.01848 -0.00205 -0.00026 0.00322
O7 0.00952 0.01435 0.01044 0.00136 -0.00116 0.00165
O8 0.00825 0.01385 0.01412 0.00369 0.00252 -0.00391
O9 0.00996 0.02010 0.00800 -0.00017 0.00108 0.00210
O10 0.00829 0.01333 0.01399 0.00317 0.00198 -0.00315
O11 0.01387 0.00649 0.01675 -0.00123 0.00574 0.00016
O12H 0.00244 0.01249 0.01181 -0.00189 -0.00294 0.00081
OW1 0.00923 0.01358 0.01709 0.00045 -0.00041 0.00017
OW2 0.01416 0.01275 0.01323 0.00049 0.00490 -0.00044
OW3 0.01526 0.01218 0.01393 -0.00035 -0.00315 0.00083
OW4 0.01160 0.01349 0.01234 0.00084 0.00337 0.00171
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.67088 0.72608 0.00248 0.00893
Ca2 0.00529 0.85202 0.14095 0.00889
Ca3 0.88886 0.32106 0.10693 0.01121
Ca4 0.43349 0.36413 0.24541 0.01008
As1 0.86863 0.54832 0.21400 0.00729
As2 0.54073 0.00136 0.09702 0.00745
As3 0.23069 0.58485 0.04961 0.00716
O1 0.85658 0.71403 0.21263 0.01023
O2 0.13252 0.49711 0.20182 0.01385
O3 0.67395 0.48099 0.16103 0.01427
O4 0.79234 0.49182 0.27806 0.01141
O5 0.54373 0.16439 0.08186 0.00971
O6 0.26566 0.95039 0.08639 0.01264
O7 0.66445 0.97783 0.16753 0.01163
O8 0.71454 0.91481 0.05847 0.01198
O9 0.69988 0.38575 0.01794 0.01269
O10 0.01310 0.67449 0.06963 0.01182
O11 0.19683 0.42550 0.06268 0.01205
O12H 0.48805 0.63941 0.08875 0.00922
OW1 0.02292 0.15298 0.04195 0.01346
OW2 0.25242 0.22770 0.16284 0.01312
OW3 0.76927 0.22847 0.19861 0.01419
OW4 0.65734 0.22946 0.31531 0.01232
H1 -0.06777 0.14716 0.01838 0.03000
H2 0.07965 0.07778 0.05729 0.03000
H3 0.22120 0.15586 0.17657 0.03000
H4 0.32656 0.22304 0.14200 0.03000
H5 0.74762 0.15182 0.19028 0.03000
H6 0.87710 0.23515 0.22272 0.03000
H7 0.71229 0.17020 0.30609 0.03000
H8 0.59319 0.21274 0.34230 0.03000
H9 0.56958 0.55717 0.12278 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018559