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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001564.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_9001564
loop_
_publ_author_name
'Dai Y S'
'Harlow G E'
'McGhie A R'
_publ_section_title
;
 Poldervaartite, Ca(Ca0.5Mn0.5)(SiO3OH)(OH), a new acid nesosilicate from the
 Kalahari manganese field, South Africa: Crystal structure and description
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1082
_journal_page_last               1087
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Ca1.67 Mn.33 Si O5 H2'
_chemical_name_mineral           Poldervaartite
_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                   9.398
_cell_length_b                   9.139
_cell_length_c                   10.535
_cell_volume                     904.833
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.15406 0.49326 0.39021 1.00000 ?
Ca2 0.51266 0.33390 0.43048 0.67000 ?
Mn 0.51266 0.33390 0.43048 0.33000 ?
Si 0.32973 0.21515 0.65939 1.00000 ?
O-h1 0.25180 0.35020 0.57350 1.00000 ?
O2 -0.05590 0.35900 0.43680 1.00000 ?
O3 0.10200 0.71010 0.28290 1.00000 ?
O-h4 0.39650 0.54920 0.39800 1.00000 ?
O5 0.20190 0.39860 0.18930 1.00000 ?
H1 0.25700 0.07400 0.11700 1.00000 0.03000
H2 -0.08400 0.58800 0.17300 1.00000 0.03000
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
Ca1 0.00900 0.01010 0.00840 -0.00040 0.00070 0.00030
Ca2 0.01010 0.01040 0.00980 -0.00220 -0.00030 -0.00040
Mn 0.01010 0.01040 0.00980 -0.00220 -0.00030 -0.00040
Si 0.00760 0.00750 0.00690 0.00020 -0.00020 -0.00040
Oh1 0.02800 0.01040 0.01400 0.00460 -0.00840 -0.00050
O2 0.00920 0.01450 0.01170 -0.00190 -0.00020 -0.00420
O3 0.01600 0.01340 0.00870 0.00220 0.00450 0.00430
Oh4 0.01180 0.01900 0.01600 -0.00120 -0.00020 0.00630
O5 0.01460 0.01450 0.01290 0.00440 0.00180 -0.00160