#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010596.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_9010596
loop_
_publ_author_name
'Herwig, S.'
'Hawthorne, F. C.'
_publ_section_title
;
 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite
 Locality: Harstig mine, Harstigen, Sweden
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1181
_journal_page_last               1196
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'As2 Ca1.9 Fe0.01 H4 Mg0.1 Mn0.88 O10 Pb0.1'
_chemical_name_mineral           Brandtite
_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                 108.00
_cell_angle_gamma                90
_cell_length_a                   5.877
_cell_length_b                   12.957
_cell_length_c                   5.675
_cell_volume                     410.991
_[local]_cod_data_source_file    05647.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig
'(Ca1.9 Pb.1) Mn.88 Mg.1 Fe.01 As2 O10 H4'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaX 0.56763 0.11965 0.24347 0.95000 0.00950
PbX 0.56763 0.11965 0.24347 0.05000 0.00950
MnM 0.00000 0.00000 0.00000 0.88000 0.00940
MgM 0.00000 0.00000 0.00000 0.10000 0.00940
FeM 0.00000 0.00000 0.00000 0.01000 0.00940
AsT 0.22243 0.12174 0.57383 1.00000 0.00639
O1 0.24450 0.03619 0.35580 1.00000 0.01190
O2 0.28830 0.05599 0.84510 1.00000 0.00940
O3 0.94990 0.17265 0.50220 1.00000 0.01100
O4 0.44040 0.20712 0.57950 1.00000 0.00990
OW 0.80870 0.14270 0.97190 1.00000 0.00990
H1 0.68500 0.15000 0.81100 1.00000 0.03700
H2 0.90700 0.20500 0.98700 1.00000 0.02800
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
CaX 0.00950 0.00910 0.01010 -0.00110 0.00340 -0.00120
PbX 0.00950 0.00910 0.01010 -0.00110 0.00340 -0.00120
MnM 0.00960 0.00890 0.00930 -0.00090 0.00230 -0.00410
MgM 0.00960 0.00890 0.00930 -0.00090 0.00230 -0.00410
FeM 0.00960 0.00890 0.00930 -0.00090 0.00230 -0.00410
AsT 0.00747 0.00533 0.00581 0.00010 0.00123 0.00021
O1 0.01280 0.01200 0.01110 -0.00190 0.00400 -0.00610
O2 0.00960 0.00900 0.00770 0.00000 0.00000 0.00340
O3 0.00840 0.00920 0.01390 0.00340 0.00130 0.00050
O4 0.00980 0.00840 0.01120 -0.00380 0.00280 -0.00100
OW 0.01320 0.00890 0.00670 -0.00200 0.00180 0.00050