#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017353.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_9017353
loop_
_publ_author_name
'Fendrich, K. V.'
'Downs, R. T.'
'Origlieri, M. J.'
_publ_section_title
;
 Redetermination of ruizite, Ca2Mn3+2[Si4O11(OH)](OH)2*2H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              959
_journal_page_last               963
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source
'Wessels mine, Northern Cape Province, South Africa'
_chemical_formula_sum
'Al0.05 Ca1.9 Fe0.07 H8 Mg0.04 Mn1.88 O17 Si4 Sr0.06'
_chemical_name_mineral           Ruizite
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.433
_cell_angle_gamma                90
_cell_length_a                   9.0360
_cell_length_b                   6.1683
_cell_length_c                   11.9601
_cell_formula_units_Z            2
_cell_volume                     666.409
_database_code_amcsd             0020603
_exptl_crystal_density_diffrn    2.907
_cod_data_source_file            inputs/fixed/downloads/12/12214.cif
_cod_data_source_block           12214
_cod_original_formula_sum
'(Ca1.9 Sr.06 Mg.04) (Mn1.88 Fe.07 Al.05) Si4 O17 H8'
_cod_database_code               9017353
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+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
Ca 0.29482 0.98390 0.73974 0.95000 0.01019
Sr 0.29482 0.98390 0.73974 0.03000 0.01019
Mg 0.29482 0.98390 0.73974 0.02000 0.01019
Mn 0.74915 0.73730 0.99906 0.94000 0.00679
Fe 0.74915 0.73730 0.99906 0.03500 0.00679
Al 0.74915 0.73730 0.99906 0.02500 0.00679
Si1 0.96440 0.98730 0.84877 1.00000 0.00607
Si2 0.89549 0.00160 0.60450 1.00000 0.00840
O1 0.12600 0.98550 0.90820 1.00000 0.00880
O2 0.00760 0.98910 0.71434 1.00000 0.00940
O3 0.86520 0.76990 0.86920 1.00000 0.00960
O4 0.13020 0.20310 0.12760 1.00000 0.00700
O5 0.00000 0.04020 0.50000 1.00000 0.01690
O6 0.77690 0.19130 0.61460 1.00000 0.01210
O7 0.81830 0.76110 0.59470 1.00000 0.01520
O8 0.63170 0.98860 0.95350 1.00000 0.00960
O9 0.55700 0.97430 0.72130 1.00000 0.02010
H1 0.79200 0.76000 0.53600 1.00000 0.04000
H2 0.61700 0.02900 0.90500 1.00000 0.04000
H3 0.59400 0.04100 0.67900 1.00000 0.04000
H4 0.58600 0.96700 0.77800 1.00000 0.04000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020603
