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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011832.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_9011832
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
'Medenbach, O.'
'Pagano, R.'
'Lampronti, G. I.'
'Menchetti, S.'
_publ_section_title
;
 Olmiite, CaMn[SiO3(OH)](OH), the Mn-dominant analogue of poldervaartite,
 a new mineral species from Kalahari manganese fields (Republic of South Africa)
 Locality: N'Chwaning II mine, Republic of South Africa
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              193
_journal_page_last               201
_journal_volume                  71
_journal_year                    2007
_chemical_formula_sum            'Ca1.14 Fe0.01 H2 Mn0.84 O5 Si'
_chemical_name_mineral           Olmiite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.249
_cell_length_b                   9.076
_cell_length_c                   10.342
_cell_volume                     868.148
_exptl_crystal_density_diffrn    3.099
_[local]_cod_chemical_formula_sum_orig 'Ca1.14 Mn.84 Fe.01 Si O5 H2'
_cod_database_code               9011832
_amcsd_database_code             AMCSD#0012177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-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
Ca 0.01000 0.00990 0.00770 -0.00030 0.00050 0.00020
MnM2 0.01180 0.01040 0.00860 -0.00230 -0.00060 -0.00010
CaM2 0.01180 0.01040 0.00860 -0.00230 -0.00060 -0.00010
FeM2 0.01180 0.01040 0.00860 -0.00230 -0.00060 -0.00010
Si 0.00960 0.00760 0.00650 -0.00010 -0.00010 -0.00020
O2 0.01010 0.01280 0.00940 -0.00140 -0.00180 -0.00170
O3 0.01640 0.01170 0.00860 0.00220 0.00370 0.00200
O4 0.01410 0.01520 0.01270 -0.00160 0.00060 0.00120
O5 0.01220 0.01290 0.00990 0.00230 0.00090 -0.00070
O1 0.02500 0.00760 0.01230 0.00270 -0.00670 -0.00030
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
Ca 0.15329 0.49245 0.39231 1.00000 0.00920
MnM2 0.50894 0.33741 0.43030 0.84000 0.01030
CaM2 0.50894 0.33741 0.43030 0.14000 0.01030
FeM2 0.50894 0.33741 0.43030 0.01000 0.01030
Si 0.32771 0.21852 0.65915 1.00000 0.00790
O2 0.94410 0.35440 0.43910 1.00000 0.01070
O3 0.10090 0.71440 0.28810 1.00000 0.01220
O4 0.40050 0.55090 0.40120 1.00000 0.01400
O5 0.19560 0.39530 0.18740 1.00000 0.01170
O1 0.25090 0.35680 0.57670 1.00000 0.01510
H1 0.24900 0.44100 0.61900 1.00000 0.04000
H2 0.43000 0.59500 0.33900 1.00000 0.04000