#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000599.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_9000599
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Hematolite: A complex dense-packed sheet structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              150
_journal_page_last               159
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Al4.42 As3 Fe0.42 H23 Mn10.16 O34'
_chemical_name_mineral           Hematolite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.275
_cell_length_b                   8.275
_cell_length_c                   36.600
_cell_volume                     2170.440
_exptl_crystal_density_diffrn    3.426
_[local]_cod_cif_authors_sg_H-M  'R 3'
_[local]_cod_chemical_formula_sum_orig 'Mn10.16 Al4.42 Fe.42 As3 O34 H23'
_cod_original_cell_volume        2170.439
_cod_database_code               9000599
_amcsd_database_code             AMCSD#0000609
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Mn1 0.00000 0.00000 0.00000 1.00000 0.02077
Mn2 0.66667 0.33333 0.21550 1.00000 0.02254
Mn3 0.31240 0.42430 0.07390 1.00000 0.02090
Mn4 0.41110 0.11160 0.14190 1.00000 0.02077
Al5 0.09350 0.47500 0.27470 0.84000 0.02368
Mn5 0.09350 0.47500 0.27470 0.16000 0.02368
Al6 0.25030 0.19510 0.27650 0.44000 0.01887
Mn6 0.25030 0.19510 0.27650 0.56000 0.01887
Al7 0.00000 0.00000 0.08090 0.58000 0.01849
Fe7 0.00000 0.00000 0.08090 0.42000 0.01849
As1 0.00000 0.00000 0.19490 1.00000 0.01722
As2 0.33333 0.66667 0.13950 1.00000 0.01748
As3 0.66667 0.33333 0.06080 1.00000 0.02014
O1 0.00000 0.00000 0.24220 1.00000 0.01570
O2 0.66667 0.33333 0.10760 1.00000 0.00899
O3 0.05900 0.21810 0.17920 1.00000 0.02343
O4 0.13900 0.49860 0.11340 1.00000 0.01811
O5 0.60030 0.11820 0.04490 1.00000 0.03876
O-H1 0.33333 0.66667 0.04540 1.00000 0.01532
O-H2 0.33333 0.66667 0.30070 1.00000 0.03052
O-H3 0.05960 0.21070 0.04680 1.00000 0.02242
O-H4 0.22520 0.17780 0.10950 1.00000 0.02001
O-H5 0.63160 0.11800 0.17330 1.00000 0.02330
O-H6 0.28550 0.43560 0.24740 1.00000 0.02875
O-H7 0.41710 0.12430 0.24340 1.00000 0.02495
O-H8 0.05380 0.24650 0.30370 1.00000 0.02280
O-H9 0.59560 0.06820 0.30880 1.00000 0.02786