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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000985.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_9000985
loop_
_publ_author_name
'Mellini M'
'Merlino S'
'Pasero M'
_publ_section_title
;
 X-ray and HRTEM structure analysis of orientite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              176
_journal_page_last               187
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum            'Ca4 H4 Mn6.64 O32 Si8'
_chemical_name_mineral           Orientite
_symmetry_space_group_name_H-M   'P 2 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.044
_cell_length_b                   6.091
_cell_length_c                   19.031
_cell_volume                     1048.361
_[local]_cod_chemical_formula_sum_orig 'Ca4 Mn6.64 Si8 O32 H4'
_cod_database_code               9000985
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
x,-y,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
Ca1 0.28760 0.50000 0.16080 1.00000 0.00494
Ca2 0.81360 0.00000 0.15690 1.00000 0.00950
Ca3 0.70930 0.50000 0.65710 1.00000 0.01748
Ca4 0.18360 0.00000 0.65780 1.00000 0.00456
Mn1 0.25600 0.25110 0.00180 1.00000 0.00241
Mn2 0.55070 0.24880 0.25000 0.84000 0.00076
Mn3 0.75110 0.25910 -0.00280 1.00000 0.00595
Si1 -0.02560 0.50000 0.09340 1.00000 0.01418
Si2 0.47630 0.00000 0.10060 1.00000 0.00076
Si3 -0.10260 0.50000 0.25000 0.84000 0.00076
Si4 0.19490 0.00000 0.25000 0.84000 0.00469
Si5 0.04540 0.50000 0.59630 1.00000 0.00076
Si6 0.52580 0.00000 0.59710 1.00000 0.00317
Si7 0.11970 0.50000 0.75000 1.00000 0.00532
Si8 0.60290 0.00000 0.75000 0.68000 0.05547
Mn2A 0.06910 0.22950 0.25000 0.16000 0.01786
Si3A 0.39290 0.00000 0.25000 0.16000 0.00076
Si4A 0.69360 0.50000 0.25000 0.16000 0.00076
Mn2B 0.46150 0.25340 0.75000 0.32000 0.00621
Si4B 0.79560 0.00000 0.75000 0.32000 0.01267
O1 0.37880 0.21430 0.07910 1.00000 0.00785
O2 0.86910 0.28860 0.07810 1.00000 0.00380
O3 0.13940 0.50000 0.06160 1.00000 0.01583
O4 0.63010 0.00000 0.05790 1.00000 0.00076
O5 0.29320 0.23830 0.25000 1.00000 0.02077
O6 0.79100 0.28400 0.25000 1.00000 0.00937
O7 0.55990 0.00000 0.17790 1.00000 0.00456
O8 0.01100 0.50000 0.18100 1.00000 0.01292
O-H9 0.06940 0.00000 0.17990 1.00000 0.02052
O-H10 0.13010 0.00000 0.02470 1.00000 0.00709
O11 0.64090 0.50000 0.02920 1.00000 0.00076
O-H12 0.52840 0.50000 0.18060 1.00000 0.02710
O13 0.62700 0.21370 0.58770 1.00000 0.00241
O14 0.12890 0.26150 0.58070 1.00000 0.01355
O15 -0.11650 0.50000 0.56040 1.00000 0.01368
O16 0.37780 0.00000 0.55150 1.00000 0.00532
O17 0.19540 0.25370 0.75000 1.00000 0.01178
O18 0.48130 0.00000 0.68340 1.00000 0.00076
O19 0.00600 0.50000 0.67680 1.00000 0.00507
O-H20 0.86170 0.00000 0.54100 1.00000 0.00076
O-H21 0.37730 0.50000 0.52680 1.00000 0.01393
O22 0.70540 0.21040 0.75000 1.00000 0.00063
O-H23 -0.07820 0.00000 0.67990 1.00000 0.02546
O-H24 0.43000 0.50000 0.67710 1.00000 0.00912