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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013421.cif $
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#
# 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_9013421
loop_
_publ_author_name
'Yeh, C.'
'Lu, Z. W.'
'Froyen, S.'
'Zunger, A.'
_publ_section_title
;
 High-pressure phase transitions in Zn1-xMnxSe: A Raman scattering
 and photoluminescence study
 Note: wurtzite structure
 Note: synthetic
;
_journal_name_full               'Physical Review B'
_journal_page_first              11052
_journal_page_last               11058
_journal_volume                  52
_journal_year                    1995
_chemical_formula_structural     (Zn.71Mn.29)Se
_chemical_formula_sum            'Mn0.29 Se Zn0.71'
_chemical_name_mineral           (Zn.71Mn.29)Se
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.064
_cell_length_b                   4.064
_cell_length_c                   6.643
_cell_volume                     95.017
_exptl_crystal_density_diffrn    4.939
_[local]_cod_chemical_formula_sum_orig '(Zn.71 Mn.29) Se'
_cod_database_code               9013421
_amcsd_database_code             AMCSD#0011718
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn 0.33333 0.66667 0.00000 0.71000
Mn 0.33333 0.66667 0.00000 0.29000
Se 0.33333 0.66667 0.37500 1.00000