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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/39/4123920.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_4123920
loop_
_publ_author_name
'Breshears, J.D.'
'Kanatzidis, M.G.'
_publ_section_title
;
 beta-(K M P2 Se6) (M = Sb, Bi): kinetically accessible phases obtained
 from rapid crystallisation of amorphous precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7839
_journal_page_last               7840
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'Bi K P2 Se6'
_chemical_name_systematic        'K (Bi P2 Se6)'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.508
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9183
_cell_length_b                   7.663
_cell_length_c                   10.239
_cell_volume                     542.632
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Breshears_JACSAT_2000_1174.cif
_cod_data_source_block           Bi1K1P2Se6
_cod_original_formula_sum        'Bi1 K1 P2 Se6'
_cod_database_code               4123920
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P2 P+4 0.7974 0.4703 0.7003 1 0.0
Bi1 Bi+3 0.7978 0.711 0.9804 1 0.0
Se1 Se-2 0.9266 0.0561 0.8207 1 0.0
Se5 Se-2 0.5812 0.6738 0.7291 1 0.0
P1 P+4 0.6904 0.2508 0.8214 1 0.0
Se3 Se-2 0.6516 0.3696 0.0183 1 0.0
K1 K+1 0.3021 0.4556 0.5017 1 0.0
Se2 Se-2 0.061 0.5608 0.8085 1 0.0
Se6 Se-2 0.8298 0.3832 0.503 1 0.0
Se4 Se-2 0.4224 0.1553 0.7367 1 0.0
