#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/18/9001821.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_9001821
loop_
_publ_author_name
'Della Ventura, G.'
'Robert, J.-L.'
'Raudsepp, M.'
'Hawthorne, F. C.'
'Welch, M. D.'
_publ_section_title
;Site occupancies in synthetic monoclinic amphiboles: Rietveld structure
 refinement and infrared spectroscopy of (nickel, magnesium,
 cobalt)-richterite Sample: Ni40
;
_journal_name_full               'American Mineralogist'
_journal_page_first              291
_journal_page_last               301
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'Ca1.12 Mg2.96 Na2.64 Ni2.04 O24 Si8'
_chemical_name_mineral           Richterite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.361
_cell_angle_gamma                90
_cell_length_a                   9.9024
_cell_length_b                   17.965
_cell_length_c                   5.2603
_cell_formula_units_Z            2
_cell_volume                     906.548
_database_code_amcsd             0001877
_exptl_crystal_density_diffrn    3.319
_cod_original_formula_sum        'Si8 (Mg2.96 Ni2.04) Ca1.12 Na2.64 O24'
_cod_database_code               9001821
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
-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
Si1 0.28630 0.08570 0.30020 1.00000
Si2 0.28150 0.16810 0.79540 1.00000
Mg1 0.00000 0.08870 0.50000 0.51000
Ni1 0.00000 0.08870 0.50000 0.49000
Mg2 0.00000 0.17690 0.00000 0.73000
Ni2 0.00000 0.17690 0.00000 0.27000
Mg3 0.00000 0.00000 0.00000 0.48000
Ni3 0.00000 0.00000 0.00000 0.52000
Ca4 0.00000 0.27490 0.50000 0.56000
Na4 0.00000 0.27490 0.50000 0.44000
NaA 0.00000 0.48350 0.00000 0.88000
O1 0.11860 0.08860 0.22170 1.00000
O2 0.09920 0.16980 0.71450 1.00000
O3 0.10550 0.00000 0.71190 1.00000
O4 0.35330 0.24860 0.77470 1.00000
O5 0.34110 0.12910 0.08050 1.00000
O6 0.34070 0.11110 0.59870 1.00000
O7 0.33790 0.00000 0.29120 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001877
