#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014210.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_9014210
loop_
_publ_author_name
'Mills, S. J.'
'Rumsey, M. S.'
'Favreau, G.'
'Spratt, J.'
'Raudsepp, M.'
'Dini, M.'
_publ_section_title
;
 Bariopharmacoalumite, a new mineral species from Cap Garonne, France and Mina Grande, Chile
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              135
_journal_page_last               144
_journal_paper_doi               10.1180/minmag.2011.075.1.135
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Mina Grande, Chile'
_chemical_formula_sum            'Al2.32 As3 Ba0.51 Fe1.68 H4 O18'
_chemical_name_mineral           Bariopharmacoalumite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.850
_cell_length_b                   7.850
_cell_length_c                   7.850
_cell_volume                     483.737
_database_code_amcsd             0018375
_exptl_crystal_density_diffrn    2.551
_cod_original_formula_sum        'As3 (Al2.32 Fe1.68) O18 H4 Ba.51'
_cod_database_code               9014210
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
x,-z,-y
z,-y,-x
y,-x,-z
x,z,y
z,y,x
y,x,z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
-x,z,-y
-z,y,-x
-y,x,-z
-x,-z,y
-z,-y,x
-y,-x,z
z,x,y
y,z,x
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
As1 0.01900 0.02590 0.02590 0.00000 0.00000 0.00000
Al1 0.01150 0.01150 0.01150 -0.00170 -0.00170 -0.00170
Fe1 0.01150 0.01150 0.01150 -0.00170 -0.00170 -0.00170
O1 0.04700 0.02600 0.04700 0.00100 0.00900 0.00100
O2 0.02300 0.02300 0.02300 -0.00600 -0.00600 -0.00600
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 0.50000 0.00000 0.00000 1.00000 0.02370
Al1 0.14270 0.14270 0.14270 0.58000 0.01150
Fe1 0.14270 0.14270 0.14270 0.42000 0.01150
O1 0.12700 0.39300 0.12700 1.00000 0.04000
O2 0.88780 0.88780 0.88780 1.00000 0.02300
H2 0.82900 0.82900 0.82900 1.00000 0.02800
Ba1 0.00000 0.50000 0.50000 0.17000 0.03100
O3 0.50000 0.13700 0.50000 0.20000 0.02000
O4 0.69000 0.69000 0.69000 0.20000 0.02000