#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017730.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_9017730
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 F
;
_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            'As0.69 Ba0.232 Fe0.94 O14 Sb0.31 Ti6.06'
_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                 104.878
_cell_angle_gamma                90
_cell_length_a                   5.0225
_cell_length_b                   14.3114
_cell_length_c                   7.1743
_cell_formula_units_Z            2
_cell_volume                     498.393
_database_code_amcsd             0020901
_exptl_crystal_density_diffrn    4.584
_cod_data_source_file            inputs/fixed/downloads/18/18637.cif
_cod_data_source_block           18637
_cod_original_formula_sum        'Ti6.06 Fe.94 As.69 Sb.31 O14 Ba.232'
_cod_database_code               9017730
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 1.00000 0.01020
TiM2 -0.50000 0.61918 0.50000 0.71000 0.00860
FeM2 -0.50000 0.61918 0.50000 0.29000 0.00860
TiM3 -0.38100 0.80959 0.81403 0.91000 0.00870
FeM3 -0.38100 0.80959 0.81403 0.09000 0.00870
As -0.25300 0.50000 0.91400 0.34500 0.01200
Sb -0.30600 0.50000 0.93000 0.15500 0.01200
O1 -0.27120 0.90210 0.66180 1.00000 0.01570
O2 -0.26740 0.70340 0.67850 1.00000 0.01410
O3 -0.50000 0.71220 0.00000 1.00000 0.01200
O4 -0.50000 0.90170 0.00000 1.00000 0.01610
O5 -0.28010 0.50000 0.64860 1.00000 0.01720
Ba -0.49300 0.50000 -0.01230 0.11600 0.00960
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020901
