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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009869
loop_
_publ_author_name
'Mereiter K'
'Preisinger A'
_publ_section_title
;
 Kristallstrukturdaten der wismutminerale atelestit, mixit und pucherit
 Locality: Tintic, Utah, USA
;
_journal_name_full
'Anzeiger der Osterreichische Akademie der Wissenschaften'
_journal_page_first              79
_journal_page_last               81
_journal_volume                  123
_journal_year                    1986
_chemical_formula_sum            'As3 Bi0.66 Ca0.34 Cu6 H7.8 O21'
_[local]_cod_chemical_formula_sum_orig '(Bi.66 Ca.34) Cu6 As3 O21 H7.8'
_chemical_name_mineral           Mixite
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.646
_cell_length_b                   13.646
_cell_length_c                   5.920
_cell_volume                     954.692
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-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
Bi 0.66667 0.33333 0.75000 0.66000 0.01393
Ca 0.66667 0.33333 0.75000 0.34000 0.01393
Cu 0.41380 0.09820 0.49750 1.00000 0.01267
As 0.65540 0.14860 0.25000 1.00000 0.00887
O1 0.80000 0.21400 0.25000 1.00000 0.01267
O2 0.61200 0.00800 0.25000 1.00000 0.01393
O3 0.60500 0.17670 0.48300 1.00000 0.01393
O-H4 0.36900 -0.00700 0.25000 1.00000 0.01393
O-H5 0.43800 0.19500 0.75000 1.00000 0.02153
Wat6 0.11200 -0.04700 0.75000 1.00000 0.27863
_cod_database_code 9009869