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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000793.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_9000793
_chemical_name 'Santaclaraite'
loop_
_publ_author_name
'Ohashi Y'
'Finger L W'
_journal_name_full "American Mineralogist"
_journal_volume 66
_journal_year 1981
_journal_page_first 154
_journal_page_last 168
_publ_section_title
;
 The crystal structure of santaclaraite, CaMn4[Si5O14(OH)](OH)*H2O: The role of
 hydrogen atoms in the pyroxenoid structure
;
_chemical_formula_sum 'Mn4.03 Ca.92 Mg.05 Si5 O17 H4'
_cell_length_a 10.273
_cell_length_b 11.910
_cell_length_c 12.001
_cell_angle_alpha 105.77
_cell_angle_beta 110.64
_cell_angle_gamma 87.13
_cell_volume 1320.666
_symmetry_space_group_name_H-M 'I -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Mn1   0.01041   0.03761   0.87646   1.00000   0.00811
Mn2   0.00534   0.11316   0.62112   1.00000   0.00659
Mn3   0.02109   0.83376   0.63081   0.99000   0.00785
Ca3   0.02109   0.83376   0.63081   0.01000   0.00785
Mn4   0.00166   0.24218   0.11853   0.95000   0.00709
Mg4   0.00166   0.24218   0.11853   0.05000   0.00709
Ca5   0.01957   0.31307   0.86949   0.91000   0.00887
Mn5   0.01957   0.31307   0.86949   0.09000   0.00887
Si1   0.20920   0.58360   0.57760   1.00000   0.00519
Si2   0.22030   0.66050   0.35640   1.00000   0.00557
Si3   0.22560   0.46930   0.12120   1.00000   0.00507
Si4   0.21010   0.53050   0.88100   1.00000   0.00507
Si5   0.19530   0.35310   0.64090   1.00000   0.00494
OA1   0.12700   0.89100   0.83860   1.00000   0.00836
OA2   0.11150   0.81400   0.08650   1.00000   0.00823
OA3   0.10710   0.02100   0.32690   1.00000   0.00785
OA4   0.12220   0.95480   0.57600   1.00000   0.00760
OA5   0.13660   0.15280   0.81690   1.00000   0.00709
O-hB1   0.12040   0.67400   0.64370   1.00000   0.00937
OB2   0.13160   0.76720   0.33270   1.00000   0.00925
OB3   0.15360   0.33990   0.08870   1.00000   0.00887
OB4   0.13630   0.63930   0.84350   1.00000   0.01102
OB5   0.10680   0.23070   0.56200   1.00000   0.00785
OC1   0.17400   0.59380   0.43980   1.00000   0.00912
OC2   0.16830   0.56460   0.21550   1.00000   0.00861
OC3   0.16020   0.50110   0.98730   1.00000   0.00798
OC4   0.15490   0.40760   0.76630   1.00000   0.00798
OC5   0.15750   0.44850   0.56030   1.00000   0.00849
O-hD1   0.10410   0.08630   0.08020   1.00000   0.00950
OWD2   0.12930   0.27640   0.32670   1.00000   0.01140
H1   0.10100   0.65500   0.70200   1.00000 ?
H2   0.18100   0.08900   0.11600   1.00000 ?
H3   0.21800   0.24800   0.36200   1.00000 ?
H4   0.13700   0.33500   0.40600   1.00000 ?