#------------------------------------------------------------------------------
#$Date: 2013-05-05 16:21:46 +0200 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000242.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_9000242
loop_
_publ_author_name
'McLean, W. J.'
'Anthony, J. W.'
'Finney, J. J.'
'Laughon, R. B.'
_publ_section_title
;
 The crystal structure of legrandite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1147
_journal_page_last               1154
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'As O6 Zn2'
_chemical_name_mineral           Legrandite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.388
_cell_angle_gamma                90
_cell_length_a                   12.805
_cell_length_b                   7.933
_cell_length_c                   10.215
_cell_volume                     1005.115
_exptl_crystal_density_diffrn    3.987
_[local]_cod_chemical_formula_sum_orig 'As Zn2 O6'
_cod_database_code               9000242
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
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 0.00646 0.00469 0.00405 -0.00038 -0.00012 0.00076
As2 0.00646 0.00481 0.00380 0.00051 0.00063 -0.00139
Zn1 0.01115 0.01089 0.00899 -0.00038 -0.00076 0.00025
Zn2 0.00798 0.01077 0.01013 -0.00089 0.00050 -0.00076
Zn3 0.01330 0.00633 0.00988 0.00051 -0.00063 0.00228
Zn4 0.01153 0.01545 0.01241 -0.00012 0.00266 -0.00089
O1 0.01596 0.01026 0.00836 0.00671 -0.00114 -0.00367
O2 0.01051 0.01051 0.00355 0.00481 -0.00481 -0.00253
O3 0.00164 0.02989 0.00886 -0.00494 0.00000 -0.00367
O4 0.01963 0.01140 0.01140 -0.01089 0.00608 -0.00798
O5 0.01266 0.01064 0.01089 -0.00431 0.00507 -0.01039
O6 0.02761 0.01343 -0.00279 -0.00291 0.00595 -0.00988
O7 0.01254 0.00545 0.00785 -0.00215 0.00988 0.01621
O8 0.01697 0.01165 0.01000 0.00519 0.00342 0.00279
O9 0.02393 0.02090 0.03002 -0.00203 0.00595 0.01203
O10 0.01076 0.01203 0.00810 0.00595 0.00165 -0.00063
O11 0.02457 0.02216 0.00608 0.00076 0.00899 -0.00291
O12 0.02103 0.03217 0.02698 0.00190 0.00253 0.00025
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 0.14990 0.05480 0.22020
As2 0.38530 0.42210 0.21400
Zn1 0.40310 0.05000 0.38960
Zn2 0.25290 0.33140 0.46250
Zn3 0.36200 0.80630 0.12820
Zn4 0.01000 0.24170 0.44080
O1 0.26900 0.95500 0.26000
O2 0.14000 0.15900 0.07300
O3 0.13300 0.18800 0.34000
O4 0.05000 0.91300 0.20000
O5 0.47900 0.95000 0.24100
O6 0.35200 0.34400 0.05700
O7 0.34400 0.29000 0.32000
O8 0.32000 0.60800 0.21800
O9 0.08100 0.53400 0.14300
O10 0.44800 0.66300 0.01400
O11 0.27500 0.57800 0.46800
O12 0.08900 0.73100 0.43500