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#$Date: 2020-04-30 22:20:16 +0300 (Thu, 30 Apr 2020) $
#$Revision: 251310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557962.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557962
loop_
_publ_author_name
'Galli, E.'
'Brigatti, M.F.'
'Malferrari, D.'
'Sauro, F.'
'De Waele, J.'
_publ_section_title
;
 Rossiantonite, Al3(PO4)(SO4)2(OH)2(H2O)10*4H2O, a new hydrated aluminum
 phosphate-sulfate mineral from Chimanta massif, Venezuela: Description
 and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1906
_journal_page_last               1913
_journal_paper_doi               10.2138/am.2013.4393
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Al3 H22 O24 P S2'
_chemical_name_common            Al3(PO4)(SO4)2(OH)2(H2O)10*4H2O
_chemical_name_mineral           rossiantonite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                86.985(2)
_cell_angle_beta                 65.727(2)
_cell_angle_gamma                75.064(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3410(5)
_cell_length_b                   10.9600(5)
_cell_length_c                   11.1446(5)
_cell_volume                     1110.49(9)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            rossiantonite.cif
_cod_data_source_block           rossiantonite
_cod_original_formula_sum        'Al3 P S2 O24 H22'
_cod_database_code               1557962
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
P 1.0 0.51690(10) 0.66280(10) 0.06110(10) Uiso 0.012(1) P
Al1 1.0 0.25080(10) 0.61750(10) 0.02870(10) Uiso 0.012(1) Al
Al2 1.0 0.26860(10) 0.62190(10) 0.33030(10) Uiso 0.014(1) Al
Al3 1.0 0.55570(10) 0.94310(10) 0.09330(10) Uiso 0.013(1) Al
S1 1.0 0.95450(10) 0.04740(10) 0.25820(10) Uiso 0.019(1) S
S2 1.0 0.74540(10) 0.64530(10) 0.32750(10) Uiso 0.017(1) S
O1 1.0 0.5849(2) 0.7740(2) 0.0446(2) Uiso 0.015(1) O
O2 1.0 0.4415(2) 0.6399(2) 0.2062(2) Uiso 0.017(1) O
O3 1.0 0.4034(2) 0.6926(2) 0.0003(2) Uiso 0.015(1) O
O4 1.0 0.3621(2) 0.4525(2) 0.0155(2) Uiso 0.017(1) O
O5h 1.0 0.1804(2) 0.6365(2) 0.2137(2) Uiso 0.017(1) O
O6w 1.0 0.1251(2) 0.7794(2) 0.0270(2) Uiso 0.023(1) O
O7w 1.0 0.6929(2) 0.3868(2) 0.1600(2) Uiso 0.022(1) O
O8w 1.0 0.0937(2) 0.5460(2) 0.0478(2) Uiso 0.021(1) O
O9w 1.0 0.1113(2) 0.5784(2) 0.4734(2) Uiso 0.020(1) O
O10w 1.0 0.1735(2) 0.7943(2) 0.3898(2) Uiso 0.023(1) O
O11w 1.0 0.3450(3) 0.4378(2) 0.2952(3) Uiso 0.025(1) O
O12w 1.0 0.3621(2) 0.6150(2) 0.4500(2) Uiso 0.022(1) O
O13h 1.0 0.3809(2) 0.0061(2) 0.0768(2) Uiso 0.016(1) O
O14w 1.0 0.4662(3) 0.9136(2) 0.2753(2) Uiso 0.023(1) O
O15w 1.0 0.7472(2) 0.8864(2) 0.0953(2) Uiso 0.021(1) O
O16w 1.0 0.5546(2) 0.1076(2) 0.1525(2) Uiso 0.025(1) O
O17 1.0 0.0988(2) 0.0009(2) 0.2612(2) Uiso 0.038(1) O
O18 1.0 0.9536(2) 0.1532(2) 0.1728(2) Uiso 0.038(1) O
O19 1.0 0.9144(2) 0.9463(2) 0.2116(2) Uiso 0.041(1) O
O20 1.0 0.8423(2) 0.0913(2) 0.3931(2) Uiso 0.029(1) O
O21 1.0 0.8065(2) 0.6617(2) 0.1846(2) Uiso 0.022(1) O
O22 1.0 0.6712(2) 0.5414(2) 0.3532(2) Uiso 0.025(1) O
O23 1.0 0.6333(2) 0.7620(2) 0.3965(2) Uiso 0.027(1) O
O24 1.0 0.8619(2) 0.6151(2) 0.3743(2) Uiso 0.025(1) O
W1 1.0 0.1245(3) 0.3117(2) 0.1365(2) Uiso 0.029(1) O
W2 1.0 0.2845(3) 0.0876(2) 0.4652(2) Uiso 0.033(1) O
W3 1.0 0.4048(3) 0.7884(2) 0.6555(2) Uiso 0.031(1) O
W4 1.0 0.1551(2) 0.2942(2) 0.3651(2) Uiso 0.031(1) O
H5 1.0 0.110(3) 0.631(3) 0.247(3) Uiso 0.024(11) H
H6 1.0 0.896(3) 0.198(3) 0.036(3) Uiso 0.040(11) H
H6' 1.0 0.072(3) 0.825(3) 0.094(3) Uiso 0.025(9) H
H7 1.0 0.700(4) 0.436(3) 0.204(4) Uiso 0.059(13) H
H7' 1.0 0.672(4) 0.331(4) 0.205(4) Uiso 0.059(14) H
H8 1.0 0.004(4) 0.583(3) 0.082(3) Uiso 0.040(11) H
H8' 1.0 0.102(3) 0.466(3) 0.075(3) Uiso 0.047(11) H
H9 1.0 0.122(4) 0.510(3) 0.518(3) Uiso 0.054(11) H
H9' 1.0 0.027(4) 0.625(4) 0.528(4) Uiso 0.073(14) H
H10 1.0 0.168(3) 0.826(3) 0.455(3) Uiso 0.033(10) H
H10' 1.0 0.156(3) 0.849(3) 0.342(3) Uiso 0.038(10) H
H11 1.0 0.290(4) 0.390(3) 0.312(3) Uiso 0.051(13) H
H11' 1.0 0.392(4) 0.426(3) 0.230(3) Uiso 0.038(13) H
H12 1.0 0.458(4) 0.602(3) 0.414(3) Uiso 0.054(12) H
H12' 1.0 0.347(3) 0.567(3) 0.506(3) Uiso 0.031(10) H
H13 1.0 0.302(3) 0.009(3) 0.127(3) Uiso 0.022(9) H
H14 1.0 0.513(4) 0.864(3) 0.303(3) Uiso 0.053(13) H
H14' 1.0 0.417(3) 0.967(3) 0.328(3) Uiso 0.026(10) H
H15 1.0 0.757(4) 0.819(4) 0.124(3) Uiso 0.045(13) H
H15' 1.0 0.783(4) 0.930(4) 0.120(4) Uiso 0.064(14) H
H16 1.0 0.561(4) 0.136(3) 0.217(4) Uiso 0.057(12) H
H16' 1.0 0.571(3) 0.171(3) 0.102(3) Uiso 0.038(10) H
HW1 1.0 0.072(3) 0.259(3) 0.144(3) Uiso 0.038(10) H
HW1' 1.0 0.215(4) 0.274(3) 0.075(4) Uiso 0.056(10) H
HW2 1.0 0.222(3) 0.043(3) 0.525(3) Uiso 0.046(10) H
HW3 1.0 0.332(4) 0.823(4) 0.635(4) Uiso 0.073(14) H
HW3' 1.0 0.471(4) 0.763(3) 0.587(4) Uiso 0.042(12) H
HW4 1.0 0.143(4) 0.286(3) 0.296(4) Uiso 0.065(13) H
HW4' 1.0 0.186(4) 0.223(4) 0.401(4) Uiso 0.073(13) H
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
P 0.013(1) 0.011(1) 0.012(1) -0.002(1) -0.005(1) 0.001(1)
Al1 0.012(1) 0.011(1) 0.013(1) -0.001(1) -0.005(1) -0.000(1)
Al2 0.014(1) 0.016(1) 0.013(1) -0.003(1) -0.006(1) 0.002(1)
Al3 0.015(1) 0.013(1) 0.014(1) -0.003(1) -0.007(1) 0.001(1)
S1 0.018(1) 0.020(1) 0.017(1) -0.003(1) -0.007(1) 0.000(1)
S2 0.016(1) 0.017(1) 0.016(1) -0.003(1) -0.007(1) 0.002(1)
O1 0.014(1) 0.012(1) 0.018(1) -0.004(1) -0.007(1) 0.001(1)
O2 0.014(1) 0.024(1) 0.015(1) -0.006(1) -0.006(1) 0.002(1)
O3 0.017(1) 0.014(1) 0.018(1) -0.006(1) -0.010(1) 0.003(1)
O4 0.014(1) 0.012(1) 0.020(1) -0.002(1) -0.004(1) -0.001(1)
O5h 0.012(1) 0.022(1) 0.015(1) -0.005(1) -0.004(1) 0.001(1)
O6w 0.026(1) 0.021(1) 0.020(1) -0.005(1) -0.014(1) -0.005(1)
O7w 0.029(1) 0.019(1) 0.018(1) -0.005(1) -0.011(1) -0.001(1)
O8w 0.016(1) 0.021(1) 0.026(1) -0.005(1) -0.008(1) -0.001(1)
O9w 0.016(1) 0.022(1) 0.018(1) -0.004(1) -0.003(1) 0.006(1)
O10w 0.034(1) 0.017(1) 0.018(1) -0.003(1) -0.015(1) -0.001(1)
O11w 0.024(1) 0.019(1) 0.025(1) -0.004(1) -0.004(1) 0.001(1)
O12w 0.020(1) 0.030(1) 0.017(1) -0.009(1) -0.009(1) 0.009(1)
O13h 0.010(1) 0.020(1) 0.016(1) -0.003(1) -0.003(1) 0.004(1)
O14w 0.027(1) 0.017(1) 0.018(1) 0.002(1) -0.008(1) -0.001(1)
O15w 0.022(1) 0.018(1) 0.027(1) -0.008(1) -0.014(1) 0.005(1)
O16w 0.043(1) 0.017(1) 0.024(1) -0.011(1) -0.021(1) 0.004(1)
O17 0.024(1) 0.048(1) 0.039(1) -0.008(1) -0.013(1) 0.014(1)
O18 0.040(1) 0.046(1) 0.039(1) -0.017(1) -0.025(1) 0.021(1)
O19 0.041(1) 0.034(1) 0.044(1) -0.010(1) -0.014(1) -0.015(1)
O20 0.029(1) 0.033(1) 0.021(1) -0.004(1) -0.007(1) -0.007(1)
O21 0.022(1) 0.024(1) 0.016(1) -0.000(1) -0.006(1) 0.004(1)
O22 0.032(1) 0.026(1) 0.027(1) -0.015(1) -0.017(1) 0.008(1)
O23 0.025(1) 0.025(1) 0.021(1) -0.004(1) -0.006(1) -0.004(1)
O24 0.024(1) 0.029(1) 0.030(1) -0.009(1) -0.018(1) -0.010(1)
W1 0.025(1) 0.027(1) 0.031(1) -0.009(1) -0.005(1) -0.003(1)
W2 0.039(1) 0.030(1) 0.024(1) -0.014(1) -0.005(1) -0.001(1)
W3 0.028(1) 0.043(1) 0.020(1) -0.003(1) -0.010(1) -0.004(1)
W4 0.032(1) 0.030(1) 0.028(1) -0.005(1) -0.012(1) -0.003(1)