#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004291.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_9004291
loop_
_publ_author_name
'Effenberger, H.'
'Krause, W.'
'Belendorff, K.'
'Bernhardt, H. J.'
'Medenbach, O.'
'Hybler, J.'
'Petricek, V.'
_publ_section_title
;
 Revision of the crystal structure of mrazekite, Bi2Cu3(OH)2O2(PO4)2.2H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              365
_journal_page_last               372
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Bi2 Cu3 H6 O14 P2'
_chemical_name_mineral           Mrazekite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.57
_cell_angle_gamma                90
_cell_length_a                   9.065
_cell_length_b                   6.340
_cell_length_c                   21.239
_cell_volume                     1195.847
_exptl_crystal_density_diffrn    5.002
_[local]_cod_chemical_formula_sum_orig 'Bi2 Cu3 P2 O14 H6'
_cod_database_code               9004291
_amcsd_database_code             AMCSD#0005324
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
Bi1 0.01850 0.01600 0.01550 0.00030 0.00340 0.00020
Bi2 0.01730 0.01610 0.01470 0.00000 0.00310 0.00000
Cu1 0.01710 0.01730 0.02480 -0.00160 0.00370 -0.00010
Cu2 0.01740 0.01670 0.02480 0.00230 0.00390 0.00070
Cu3 0.02760 0.01340 0.01510 0.00000 0.00350 0.00020
Cu4 0.01710 0.01880 0.02470 -0.00240 0.00410 0.00010
P1 0.01780 0.01640 0.01660 0.00070 0.00420 0.00040
P2 0.01810 0.01600 0.01470 -0.00010 0.00420 0.00010
O11 0.02000 0.03600 0.02800 0.00200 0.00700 0.00000
O12 0.02600 0.01500 0.03700 -0.00200 0.00600 0.00000
O13 0.03000 0.03300 0.01400 -0.00600 0.00400 -0.00300
O14 0.02200 0.02200 0.03100 0.00000 0.00500 0.00000
O21 0.01200 0.02700 0.01700 -0.00200 0.00100 0.00000
O22 0.02000 0.02000 0.03300 0.00000 0.00600 -0.00200
O23 0.02200 0.02200 0.03900 0.00000 0.00900 0.00200
O24 0.02300 0.03200 0.01900 0.00100 0.00500 -0.00100
Oo1 0.02300 0.01800 0.01900 0.00400 0.00400 0.00300
Oo2 0.02200 0.01400 0.02000 0.00200 0.00500 0.00000
OH1 0.02400 0.02000 0.01900 -0.00100 0.00500 0.00000
OH2 0.01800 0.01800 0.02600 0.00200 0.00300 0.00200
Wat1 0.03400 0.05200 0.02600 -0.00800 0.00400 -0.00100
Wat2 0.06400 0.06500 0.02100 -0.01200 -0.00200 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 0.36464 0.25135 0.04570
Bi2 0.38662 0.19971 0.20523
Cu1 0.00000 0.00000 0.00000
Cu2 0.00000 0.50000 0.00000
Cu3 0.37190 0.72510 0.12510
Cu4 0.74610 0.45320 0.24690
P1 0.72370 0.26880 0.02810
P2 0.02840 0.21920 0.22260
O11 0.63100 0.24700 0.08030
O12 0.80900 0.06400 0.02240
O13 0.61000 0.31500 -0.03450
O14 0.83200 0.46000 0.04170
O21 0.11500 0.18900 0.16900
O22 -0.05600 0.01300 0.22990
O23 -0.08100 0.40700 0.20860
O24 0.14700 0.26700 0.28470
Oo1 0.37800 0.02500 0.12000
Oo2 0.37200 0.42500 0.13070
O-H1 0.65200 0.19500 0.20680
O-H2 0.09900 0.25400 0.04360
Wat1 0.06500 0.76900 0.10500
Wat2 0.68500 0.73500 0.14030