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#$Date: 2020-02-29 12:11:47 +0200 (Sat, 29 Feb 2020) $
#$Revision: 248572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557415.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_1557415
loop_
_publ_author_name
'Kampf, A.R.'
'Mills, S.J.'
'Housley, R.M.'
'Rossman, G.R.'
'Marty, J.'
'Thorne, B.'
_publ_section_title
;
 Lead-tellurium oxysalts from Otto Mountain near Baker, California: X.
 Bairdite, Pb2Cu42+Te26+O10(OH)2(SO4)(H2O)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1315
_journal_page_last               1321
_journal_paper_doi               10.2138/am.2013.4389
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Cu4 H4 O17 Pb2 S Te2'
_chemical_name_common            Pb2Cu42+Te26+O10(OH)2(SO4)(H2O)
_chemical_name_mineral           bairdite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.815(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.313(1)
_cell_length_b                   5.2267(3)
_cell_length_c                   9.4878(5)
_cell_volume                     679.43(8)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            bairdite.cif
_cod_data_source_block           bairdite
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Pb2 Cu4 Te2 S1 H4 O17'
_cod_database_code               1557415
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,y+1/2,-z+1/2
4 x,-y+1/2,z+1/2
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
Pb 0.873(9) 0.34148(7) 0.0795(3) 0.39773(15) Uiso 0.0218(5) Pb
PbA 0.049(9) 0.3421(13) 0.965(7) 0.437(3) Uiso 0.016(8) Pb
PbB 0.076(7) 0.3415(11) 0.850(5) 0.4112(18) Uiso 0.033(6) Pb
Te 1.0 0.16195(10) 0.4933(3) 0.49077(15) Uiso 0.0156(5) Te
Cu1 1.0 0.7926(2) 0.4758(5) 0.8472(3) Uiso 0.0167(7) Cu
Cu2 1.0 0.9079(2) 0.5282(5) 0.1916(3) Uiso 0.0184(7) Cu
S 0.5000 0.5334(8) 0.087(3) 0.1993(13) Uiso 0.024(3) S
O1 1.0 0.8577(12) 0.144(3) 0.8362(15) Uiso 0.019(3) O
O2 1.0 0.0766(12) 0.209(3) 0.4836(18) Uiso 0.023(4) O
O3 1.0 0.2700(12) 0.291(3) 0.6011(18) Uiso 0.020(3) O
O4 1.0 0.0453(11) 0.696(3) 0.3687(16) Uiso 0.019(3) O
O5 1.0 0.1757(13) 0.156(3) 0.808(2) Uiso 0.026(4) O
O6 1.0 0.7648(12) 0.291(3) 0.012(2) Uiso 0.024(4) O
O7 1.0 0.6267(18) 0.091(5) 0.183(3) Uiso 0.055(7) O
O8 0.5000 0.530(3) 0.032(7) 0.354(4) Uiso 0.030(8) O
O9 0.5000 0.493(3) 0.862(9) 0.115(5) Uiso 0.046(11) O
O10 0.5000 0.480(3) 0.329(8) 0.142(5) Uiso 0.038(9) O
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
Pb 0.0184(6) 0.0217(9) 0.0261(7) -0.0008(4) 0.0077(4) 0.0012(6)
PbA 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
PbB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Te 0.0155(8) 0.0209(8) 0.0114(7) -0.0003(5) 0.0053(5) -0.0005(5)
Cu1 0.0181(14) 0.0214(15) 0.0116(13) 0.0001(10) 0.0059(10) -0.0001(10)
Cu2 0.0206(14) 0.0195(15) 0.0166(14) 0.0008(11) 0.0079(11) 0.0012(11)
S 0.013(5) 0.035(7) 0.023(6) 0.003(5) 0.003(4) 0.005(5)
O1 0.036(9) 0.019(8) 0.007(7) 0.008(7) 0.012(6) -0.001(6)
O2 0.020(8) 0.026(9) 0.018(8) -0.004(7) -0.001(7) -0.009(7)
O3 0.023(8) 0.016(8) 0.023(8) -0.002(6) 0.009(7) 0.001(7)
O4 0.017(8) 0.024(9) 0.011(7) -0.002(6) 0.000(6) -0.005(6)
O5 0.025(9) 0.026(9) 0.033(10) 0.003(7) 0.017(8) 0.003(8)
O6 0.021(8) 0.011(8) 0.040(10) 0.007(6) 0.008(7) 0.004(7)
O7 0.052(14) 0.077(18) 0.048(13) 0.023(13) 0.032(12) 0.033(13)
O8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000