#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017666.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_9017666
loop_
_publ_author_name
'Kampf, A. R.'
'Nash, B. P.'
'Dini, M.'
'Molina Donoso, A. A.'
_publ_section_title
;
 Torrecillasite, Na(As,Sb)3+4O6Cl, a new mineral from the Torrecillas mine,
 Iquique Province, Chile: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              747
_journal_page_last               755
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Torrecillas mine, Iquique Province, Chile'
_chemical_formula_sum            'As3.516 Cl Na O6 Sb0.484'
_chemical_name_mineral           Torrecillasite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.2580
_cell_length_b                   8.0620
_cell_length_c                   18.654
_cell_formula_units_Z            4
_cell_volume                     790.743
_database_code_amcsd             0020486
_exptl_crystal_density_diffrn    4.005
_cod_data_source_file            inputs/fixed/downloads/18/18573.cif
_cod_data_source_block           18573
_cod_original_formula_sum        'Na As3.516 Sb.484 O6 Cl'
_cod_database_code               9017666
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+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
Na 0.75000 0.40020 0.55880 1.00000 0.03180
As1 0.75000 0.16859 0.87893 0.58600 0.02410
Sb1 0.75000 0.16859 0.87893 0.41400 0.02410
As2 0.75000 0.65653 0.04509 1.00000 0.02270
As3 0.75000 0.41702 0.18118 1.00000 0.01970
As4 0.75000 0.78414 0.82924 0.93000 0.02120
Sb4 0.75000 0.78414 0.82924 0.07000 0.02120
O1 0.75000 0.94000 0.89940 1.00000 0.02540
O2 0.25000 0.38310 0.86070 1.00000 0.02530
O3 0.00100 0.66800 0.87450 1.00000 0.02390
O4 0.99780 0.19300 0.95190 1.00000 0.03010
Cl 0.75000 0.49040 0.71233 1.00000 0.03500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020486
