#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017896.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_9017896
loop_
_publ_author_name
'Brigatti, M. F.'
'Caprilli, E.'
'Marchesini, M.'
'Poppi, L.'
_publ_section_title
;
 The crystal structure of roscoelite-1M
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              301
_journal_page_last               308
_journal_volume                  51
_journal_year                    2003
_chemical_compound_source        'Reppia, Val Graveglia, Italy'
_chemical_formula_sum
'Al0.89 Ba0.006 Fe0.15 K0.994 Mg0.1 Mn0.062 O12 Si3.15 Ti0.006 V1.696'
_chemical_name_mineral           'Roscoelite 1M'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.98
_cell_angle_gamma                90
_cell_length_a                   5.292
_cell_length_b                   9.131
_cell_length_c                   10.206
_cell_volume                     484.139
_database_code_amcsd             0020944
_exptl_crystal_density_diffrn    3.053
_cod_data_source_file            inputs/fixed/split/14665.cif
_cod_data_source_block           14665
_cod_original_formula_sum
'(Ba.006 K.994) Al.89 Fe.15 Mg.1 Mn.062 V1.696 Ti.006 Si3.15 O12'
_cod_database_code               9017896
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
BaA 0.02700 0.02800 0.03000 0.00000 0.00400 0.00000
KA 0.02700 0.02800 0.03000 0.00000 0.00400 0.00000
AlM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
FeM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
MgM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
MnM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
VM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
TiM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
SiT 0.00600 0.00900 0.01000 0.00000 0.00100 0.00000
AlT 0.00600 0.00900 0.01000 0.00000 0.00100 0.00000
O1 0.02600 0.01400 0.01700 0.00000 -0.00100 0.00000
O2 0.01500 0.02600 0.01500 -0.00800 0.00100 -0.00100
O3 0.01200 0.01600 0.01200 -0.00100 0.00200 0.00000
O4 0.01500 0.02300 0.01800 0.00000 0.00700 0.00000
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
BaA 0.00000 0.50000 0.00000 0.00600 0.02900
KA 0.00000 0.50000 0.00000 0.99400 0.02900
AlM1 0.00000 0.00000 0.50000 0.00110 0.00800
FeM1 0.00000 0.00000 0.50000 0.00400 0.00800
MgM1 0.00000 0.00000 0.50000 0.00270 0.00800
MnM1 0.00000 0.00000 0.50000 0.00170 0.00800
VM1 0.00000 0.00000 0.50000 0.04580 0.00800
AlM2 0.00000 0.33500 0.50000 0.01940 0.01100
FeM2 0.00000 0.33500 0.50000 0.07300 0.01100
MgM2 0.00000 0.33500 0.50000 0.04850 0.01100
MnM2 0.00000 0.33500 0.50000 0.03010 0.01100
VM2 0.00000 0.33500 0.50000 0.82510 0.01100
TiM2 0.00000 0.33500 0.50000 0.00300 0.01100
SiT 0.08050 0.16950 0.22540 0.78750 0.00800
AlT 0.08050 0.16950 0.22540 0.21250 0.00800
O1 0.04710 0.00000 0.17270 1.00000 0.02000
O2 0.31250 0.24490 0.16090 1.00000 0.01900
O3 0.14160 0.18250 0.38800 1.00000 0.01400
O4 0.10290 0.50000 0.39240 1.00000 0.01800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020944