#------------------------------------------------------------------------------
#$Date: 2020-03-05 04:12:14 +0200 (Thu, 05 Mar 2020) $
#$Revision: 249063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557470.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_1557470
loop_
_publ_author_name
'Biagioni, C.'
'Bonaccorsi, E.'
'Camara, F.'
'Cadoni, M.'
'Ciriotti, M.E.'
'Bersani, D.'
'Kolitsch, U.'
_publ_section_title
;
 Lusernaite-(Y), Y4Al(CO3)2(OH,F)11*6H2O, a new mineral species from
 Luserna Valley, Piedmont, Italy: Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1322
_journal_page_last               1329
_journal_paper_doi               10.2138/am.4366
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum
'C2 H22.35 Al1.06 Ca0.05 Dy0.16 Er0.15 F0.65 Gd0.07 O22.35 Pb0.02 Sm0.01 Y3.41 Yb0.09'
_chemical_name_common            Y4Al(CO3)2(OH,F)11*6H2O
_chemical_name_mineral           Lusernaite-Y
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8412(3)
_cell_length_b                   11.0313(5)
_cell_length_c                   11.3870(4)
_cell_volume                     984.96(7)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            lusernaite-Y.cif
_cod_data_source_block           lusernaite-Y
_cod_original_formula_sum
'Y3.41 Dy0.16 Er0.15 Yb0.09 Gd0.07 Ca0.05 Pb0.02 Sm0.01 Al1.06 C2 O22.35 F0.65 H22.35'
_cod_database_code               1557470
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x+1/2,-y,z+1/2
4 x+1/2,y,-z+1/2
5 -x+1/2,y,-z+1/2
6 x+1/2,-y,z+1/2
7 x,-y,-z
8 -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
Y1 1.0 0.250000 0.4975(2) 0.750000 Uiso 0.0170(6) Y
Pb1a 1.0 0.250000 0.570(7) 0.750000 Uiso 0.0170(6) Pb
Pb1b 1.0 0.250000 0.409(5) 0.750000 Uiso 0.0170(6) Pb
Y2 1.0 0.000000 0.23040(10) 0.84870(10) Uiso 0.0203(6) Y
Al 1.0 0.000000 0.500000 0.000000 Uiso 0.018(2) Al
C 1.0 0.500000 0.6830(10) 0.9150(10) Uiso 0.021(3) C
O1 1.0 -0.1624(9) 0.3949(7) 0.9272(7) Uiso 0.023(2) O
O2 1.0 0.3570(10) 0.6424(8) 0.8746(7) Uiso 0.034(2) O
O3 1.0 0.500000 0.7590(10) 0.9988(9) Uiso 0.026(3) O
O4 1.0 -0.250000 0.2140(10) 0.750000 Uiso 0.027(3) O
O5 1.0 0.000000 0.4177(8) 0.1437(8) Uiso 0.020(2) O
O6 1.0 0.000000 0.3870(10) 0.7091(9) Uiso 0.021(2) O
Ow1 1.0 -0.188(2) 0.1350(10) 0.9854(9) Uiso 0.055(3) O
Ow2 1.0 0.000000 0.033(2) 0.770(2) Uiso 0.093(7) O
Ow3 1.0 -0.250000 -0.141(4) 0.750000 Uiso 0.101(15) O
H1 1.0 -0.201000 0.037000 0.989000 Uiso 0.05 H
H2 1.0 -0.314000 0.158000 0.014000 Uiso 0.05 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
Y1 0.0120(7) 0.0281(13) 0.0111(7) 0.00000 0.0007(4) 0.00000
Pb1a 0.0120(7) 0.0281(13) 0.0111(7) 0.00000 0.0007(4) 0.00000
Pb1b 0.0120(7) 0.0281(13) 0.0111(7) 0.00000 0.0007(4) 0.00000
Y2 0.0166(8) 0.0282(9) 0.0160(8) 0.00000 0.00000 0.0001(6)
Al 0.012(3) 0.034(4) 0.009(3) 0.00000 0.00000 -0.002(2)
C 0.016(8) 0.036(9) 0.012(7) 0.00000 0.00000 0.007(6)
O1 0.011(4) 0.046(5) 0.013(4) 0.001(3) 0.001(3) -0.001(3)
O2 0.017(4) 0.054(6) 0.030(5) -0.007(4) 0.007(3) -0.009(4)
O3 0.022(6) 0.038(6) 0.018(5) 0.00000 0.00000 -0.011(4)
O4 0.016(5) 0.046(7) 0.020(5) 0.00000 0.000(3) 0.00000
O5 0.021(6) 0.033(6) 0.006(5) 0.00000 0.00000 0.007(4)
O6 0.019(6) 0.037(7) 0.007(5) 0.00000 0.00000 0.007(4)
Ow1 0.052(7) 0.063(7) 0.050(7) 0.007(6) 0.016(5) 0.019(5)
Ow2 0.09(2) 0.10(2) 0.09(2) 0.00000 0.00000 -0.036(12)
Ow3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
H1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
H2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000