#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009597.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_9009597
loop_
_publ_author_name
'Pertlik, F.'
_publ_section_title
;
 The crystal structure of trigonite, Pb3Mn(AsO3)2(AsO2(OH))
 Locality: Langban, Varmland, Sweden
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              95
_journal_page_last               105
_journal_volume                  25
_journal_year                    1978
_chemical_formula_sum            'As3 H Mn O9 Pb3'
_chemical_name_mineral           Trigonite
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.5
_cell_angle_gamma                90
_cell_length_a                   7.26
_cell_length_b                   6.78
_cell_length_c                   11.09
_cell_volume                     545.694
_exptl_crystal_density_diffrn    6.368
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11911'
_[local]_cod_chemical_formula_sum_orig 'Pb3 Mn As3 O9 H'
_cod_database_code               9009597
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.00000 0.12450 0.00000 0.01153
Pb2 0.19760 0.35230 0.29010 0.01153
Pb3 0.28520 0.27460 0.71360 0.01191
Mn 0.49480 0.01830 0.95560 0.00659
As1 0.21120 0.79570 0.72090 0.00773
As2 0.26620 0.88940 0.19510 0.00912
As3 0.42170 0.48680 0.01030 0.01115
O1 0.26900 0.99600 0.82500 0.01900
O2 0.43600 0.70300 0.67900 0.01520
O3 0.19500 0.94800 0.59200 0.01393
O4 0.20600 0.02800 0.32000 0.00507
O5 0.04600 0.82200 0.12400 0.00507
O6 0.28100 0.10100 0.09900 0.02406
O7 0.47300 0.33600 0.88500 0.01900
O8 0.00800 0.28900 0.45700 0.02153
O-H9 0.17500 0.54600 0.96700 0.02533
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
Pb1 0.01001 0.01545 0.00925 -0.00101 0.00013 -0.00089
Pb2 0.01076 0.01000 0.01368 -0.00291 0.00051 0.00114
Pb3 0.00962 0.01203 0.01406 0.00203 0.00013 0.00152
Mn 0.00659 0.01039 0.00304 0.00025 -0.00089 0.00519
As1 0.00557 0.00975 0.00798 -0.00545 -0.00152 0.00228
As2 0.00608 0.00380 0.01748 0.00114 0.00228 0.00127
As3 0.01317 0.00519 0.01494 -0.00456 0.00456 -0.00190