#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017281.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_9017281
loop_
_publ_author_name
'Gatta, G. D.'
'Rotiroti, N.'
'Camara, F.'
'Meven, M.'
_publ_section_title
;
 On the labyrinthine world of arsenites: a single-crystal neutron and
 X-ray diffraction study of cafarsite
 Note: neutron diffraction
 province, Italy
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              819
_journal_page_last               829
_journal_volume                  45
_journal_year                    2018
_chemical_compound_source
'Mount Leone-Arbola nappe, Alpe Devero area, Verbano-Cusio-Ossola'
_chemical_formula_sum            'As28 Ca16 F Fe7.278 Mn1.94 O84 Ti5.31'
_chemical_name_mineral           Cafarsite
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.9507
_cell_length_b                   15.9507
_cell_length_c                   15.9507
_cell_formula_units_Z            2
_cell_volume                     4058.254
_database_code_amcsd             0020739
_exptl_crystal_density_diffrn    3.985
_cod_data_source_file            inputs/fixed/downloads/10/10500.cif
_cod_data_source_block           10500
_cod_original_sg_symbol_H-M      'P n 3'
_cod_original_formula_sum        'As28 Ca16 Ti5.31 Fe7.278 Mn1.94 O84 F'
_cod_database_code               9017281
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,1/2+x,-y
1/2+z,-x,1/2+y
-z,1/2+x,1/2+y
-z,-x,-y
y,1/2-z,1/2-x
1/2-y,1/2-z,x
1/2-y,z,1/2-x
y,z,x
1/2+x,-y,1/2+z
-x,1/2+y,1/2+z
1/2+x,1/2+y,-z
-x,-y,-z
1/2-z,1/2-x,y
1/2-z,x,1/2-y
z,1/2-x,1/2-y
z,x,y
-y,1/2+z,1/2+x
1/2+y,1/2+z,-x
1/2+y,-z,1/2+x
-y,-z,-x
1/2-x,y,1/2-z
x,1/2-y,1/2-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
As1 0.37653 0.37653 0.37653 1.00000 0.00787
As2 0.22919 0.97788 0.03858 1.00000 0.00730
As3 0.39291 0.64070 0.35185 1.00000 0.01100
Ca1 0.16224 0.16224 0.16224 1.00000 0.01180
Ca2 0.09364 0.62529 0.35598 1.00000 0.00920
Ti1a 0.95129 0.75000 0.25000 0.38500 0.00730
Ti1b 0.95129 0.75000 0.25000 0.50000 0.00730
Fe1 0.25000 0.75000 0.75000 0.59400 0.02360
Fe2a 0.00607 0.25000 0.25000 0.46200 0.00650
Fe2b 0.00607 0.25000 0.25000 0.45400 0.00650
Mn1a 0.00000 0.00000 0.00000 0.24000 0.00990
Mn1b 0.00000 0.00000 0.00000 0.73000 0.00990
O1 -0.00570 0.98121 0.13718 1.00000 0.01070
O2 0.30994 0.00363 0.35999 1.00000 0.01080
O3 0.28798 0.63273 0.04786 1.00000 0.01200
O4 0.16361 0.73782 0.14472 1.00000 0.01310
O5 0.17414 0.59523 0.22296 1.00000 0.03850
O6 0.03262 0.66448 0.22564 1.00000 0.01220
O7 0.17329 0.41758 0.21302 1.00000 0.02000
F 0.75000 0.75000 0.75000 1.00000 0.01350
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020739
