#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017729.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_9017729
loop_
_publ_author_name
'Biagioni, C.'
'Bonaccorsi, E.'
'Perchiazzi, N.'
'Halenius, U.'
'Zaccarini, F.'
_publ_section_title
;
 Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy:
 occurrence and crystal-chemistry
 Note: Sample G
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              766
_journal_page_last               777
_journal_volume                  84
_journal_year                    2020
_chemical_compound_source        'Monte Arsiccio mine, Apuan Alps, Italy'
_chemical_formula_sum
'As0.968 Ba0.232 Fe2.654 O14 Pb0.089 Sb0.032 Ti4.346'
_chemical_name_mineral           Graeserite
_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                 105.123
_cell_angle_gamma                90
_cell_length_a                   5.0275
_cell_length_b                   14.2668
_cell_length_c                   7.1663
_cell_formula_units_Z            2
_cell_volume                     496.211
_database_code_amcsd             0020900
_exptl_crystal_density_diffrn    4.732
_cod_data_source_file            inputs/fixed/downloads/18/18636.cif
_cod_data_source_block           18636
_cod_original_formula_sum
'(Ti4.346 Fe2.654) As.968 Sb.032 O14 Ba.232 Pb.089'
_cod_database_code               9017729
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
_atom_site_U_iso_or_equiv
TiM1 0.00000 0.50000 0.50000 0.83000 0.01097
FeM1 0.00000 0.50000 0.50000 0.17000 0.01097
TiM2 -0.50000 0.61941 0.50000 0.58400 0.00841
FeM2 -0.50000 0.61941 0.50000 0.41600 0.00841
TiM3 -0.37935 0.80937 0.81408 0.58700 0.00844
FeM3 -0.37935 0.80937 0.81408 0.41300 0.00844
As -0.24326 0.50000 0.91447 0.48400 0.01147
Sb -0.24326 0.50000 0.91447 0.01600 0.01147
O1 -0.26950 0.90220 0.66086 1.00000 0.01060
O2 -0.26760 0.70296 0.67771 1.00000 0.01070
O3 -0.50000 0.71360 0.00000 1.00000 0.00860
O4 -0.50000 0.90412 0.00000 1.00000 0.01440
O5 -0.27710 0.50000 0.64730 1.00000 0.01110
Ba1 -0.50000 0.50000 0.00000 0.23200 0.00990
Pb2 -0.45830 0.50000 0.93950 0.04440 0.02200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020900
