#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/24/9012426.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_9012426
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 H11.298 O21'
_chemical_name_mineral           Mixite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_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
_cod_data_source_file            12383.cif
_cod_data_source_block           global
_cod_original_formula_sum        '(Bi.66 Ca.34) Cu6 As3 O21 H11.298'
_cod_database_code               9012426
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